N0V

(3R)-N-[3-(2-cyclopropylpyridin-4-yl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}ethyl)pyrrolidine-3-carboxamide

Created: 2019-04-29
Last modified:  2019-07-31

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Chemical Details

Formal Charge0
Atom Count90
Chiral Atom Count1
Bond Count97
Aromatic Bond Count28
2D diagram of N0V
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Chemical Component Summary

Name(3R)-N-[3-(2-cyclopropylpyridin-4-yl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}ethyl)pyrrolidine-3-carboxamide
Systematic Name (OpenEye OEToolkits)(3~{R})-~{N}-[3-(2-cyclopropylpyridin-4-yl)-1~{H}-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxidanylidene-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2~{H}-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide
FormulaC39 H40 N8 O3
Molecular Weight668.787
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C1CC1c2cc(ccn2)c8c7c(ccc(NC(C3(CN(CC3)CC(N4CC=C(CC4)c5ccc(cc5)c6ncccn6)=O)COC)=O)c7)nn8
SMILESCACTVS3.385COC[C]1(CCN(CC(=O)N2CCC(=CC2)c3ccc(cc3)c4ncccn4)C1)C(=O)Nc5ccc6[nH]nc(c7ccnc(c7)C8CC8)c6c5
SMILESOpenEye OEToolkits2.0.7COCC1(CCN(C1)CC(=O)N2CCC(=CC2)c3ccc(cc3)c4ncccn4)C(=O)Nc5ccc6c(c5)c(n[nH]6)c7ccnc(c7)C8CC8
Canonical SMILESCACTVS3.385 COC[C@]1(CCN(CC(=O)N2CCC(=CC2)c3ccc(cc3)c4ncccn4)C1)C(=O)Nc5ccc6[nH]nc(c7ccnc(c7)C8CC8)c6c5
Canonical SMILESOpenEye OEToolkits2.0.7 COC[C@]1(CCN(C1)CC(=O)N2CCC(=CC2)c3ccc(cc3)c4ncccn4)C(=O)Nc5ccc6c(c5)c(n[nH]6)c7ccnc(c7)C8CC8
InChIInChI1.03 InChI=1S/C39H40N8O3/c1-50-25-39(38(49)43-31-9-10-33-32(22-31)36(45-44-33)30-11-17-40-34(21-30)28-5-6-28)14-20-46(24-39)23-35(48)47-18-12-27(13-19-47)26-3-7-29(8-4-26)37-41-15-2-16-42-37/h2-4,7-12,15-17,21-22,28H,5-6,13-14,18-20,23-25H2,1H3,(H,43,49)(H,44,45)/t39-/m1/s1
InChIKeyInChI1.03 FSTCYTJKYVEAES-LDLOPFEMSA-N

Related Resource References

Resource NameReference
PubChem 58946428
ChEMBL CHEMBL3645227