B9W

2,2-bis(fluoranyl)-~{N}-[(1~{R},2~{S})-3-methyl-1-[1-(1-methyl-6-oxidanylidene-pyridin-3-yl)indazol-5-yl]oxy-1-phenyl-butan-2-yl]propanamide

Created: 2017-09-28
Last modified:  2018-02-21

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count2
Bond Count67
Aromatic Bond Count16
2D diagram of B9W
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Chemical Component Summary

Name2,2-bis(fluoranyl)-~{N}-[(1~{R},2~{S})-3-methyl-1-[1-(1-methyl-6-oxidanylidene-pyridin-3-yl)indazol-5-yl]oxy-1-phenyl-butan-2-yl]propanamide
Systematic Name (OpenEye OEToolkits)2,2-bis(fluoranyl)-~{N}-[(1~{R},2~{S})-3-methyl-1-[1-(1-methyl-6-oxidanylidene-pyridin-3-yl)indazol-5-yl]oxy-1-phenyl-butan-2-yl]propanamide
FormulaC27 H28 F2 N4 O3
Molecular Weight494.533
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)[CH](NC(=O)C(C)(F)F)[CH](Oc1ccc2n(ncc2c1)C3=CN(C)C(=O)C=C3)c4ccccc4
SMILESOpenEye OEToolkits2.0.6CC(C)C(C(c1ccccc1)Oc2ccc3c(c2)cnn3C4=CN(C(=O)C=C4)C)NC(=O)C(C)(F)F
Canonical SMILESCACTVS3.385 CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)C3=CN(C)C(=O)C=C3)c4ccccc4
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)[C@@H]([C@@H](c1ccccc1)Oc2ccc3c(c2)cnn3C4=CN(C(=O)C=C4)C)NC(=O)C(C)(F)F
InChIInChI1.03 InChI=1S/C27H28F2N4O3/c1-17(2)24(31-26(35)27(3,28)29)25(18-8-6-5-7-9-18)36-21-11-12-22-19(14-21)15-30-33(22)20-10-13-23(34)32(4)16-20/h5-17,24-25H,1-4H3,(H,31,35)/t24-,25+/m0/s1
InChIKeyInChI1.03 ZQFNDBISEYQVRR-LOSJGSFVSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4207852
PubChem 121248172
ChEMBL CHEMBL4207852
CCDC/CSD LAPFUH, LAPFUH01, LAPFUH02