1OC

N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-({[(3R,4R)-3-fluoropiperidin-4-yl]methyl}amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

Created: 2013-04-09
Last modified:  2013-05-15

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count2
Bond Count66
Aromatic Bond Count26
2D diagram of 1OC
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Chemical Component Summary

NameN-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-({[(3R,4R)-3-fluoropiperidin-4-yl]methyl}amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
Systematic Name (OpenEye OEToolkits)5-[[(3R,4R)-3-fluoranylpiperidin-4-yl]methylamino]-N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
FormulaC26 H24 F2 N8 O
Molecular Weight502.519
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Fc1ccccc1c2cc3c(nc2)ncc3NC(=O)c4c5nc(ccn5nc4)NCC6CCNCC6F
SMILESCACTVS3.370F[CH]1CNCC[CH]1CNc2ccn3ncc(C(=O)Nc4c[nH]c5ncc(cc45)c6ccccc6F)c3n2
SMILESOpenEye OEToolkits1.7.6c1ccc(c(c1)c2cc3c(c[nH]c3nc2)NC(=O)c4cnn5c4nc(cc5)NCC6CCNCC6F)F
Canonical SMILESCACTVS3.370 F[C@H]1CNCC[C@@H]1CNc2ccn3ncc(C(=O)Nc4c[nH]c5ncc(cc45)c6ccccc6F)c3n2
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(c(c1)c2cc3c(c[nH]c3nc2)NC(=O)c4cnn5c4nc(cc5)NC[C@H]6CCNC[C@@H]6F)F
InChIInChI1.03 InChI=1S/C26H24F2N8O/c27-20-4-2-1-3-17(20)16-9-18-22(14-32-24(18)31-11-16)34-26(37)19-12-33-36-8-6-23(35-25(19)36)30-10-15-5-7-29-13-21(15)28/h1-4,6,8-9,11-12,14-15,21,29H,5,7,10,13H2,(H,30,35)(H,31,32)(H,34,37)/t15-,21+/m1/s1
InChIKeyInChI1.03 BEXSRDRFSVXXPU-VFNWGFHPSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2387464
PubChem 71307955
ChEMBL CHEMBL2387464