VCV

N-(6-{5-[(azetidin-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridin-3-yl}-1-[1,1-di(pyridin-2-yl)ethyl]-1H-indol-4-yl)ethanesulfonamide

Created: 2020-07-30
Last modified:  2021-08-25

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Chemical Details

Formal Charge0
Atom Count75
Chiral Atom Count1
Bond Count80
Aromatic Bond Count22
2D diagram of VCV
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Chemical Component Summary

NameN-(6-{5-[(azetidin-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridin-3-yl}-1-[1,1-di(pyridin-2-yl)ethyl]-1H-indol-4-yl)ethanesulfonamide
Systematic Name (OpenEye OEToolkits)~{N}-[6-[5-(azetidin-3-ylamino)-1-methyl-6-oxidanylidene-pyridin-3-yl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide
FormulaC31 H33 N7 O3 S
Molecular Weight583.704
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1(NS(CC)(=O)=O)cc(cc2c1ccn2C(c3ncccc3)(c4ccccn4)C)C5=CN(C(C(=C5)NC6CNC6)=O)C
SMILESCACTVS3.385CC[S](=O)(=O)Nc1cc(cc2n(ccc12)[C](C)(c3ccccn3)c4ccccn4)C5=CN(C)C(=O)C(=C5)NC6CNC6
SMILESOpenEye OEToolkits2.0.7CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)C5=CN(C(=O)C(=C5)NC6CNC6)C
Canonical SMILESCACTVS3.385 CC[S](=O)(=O)Nc1cc(cc2n(ccc12)[C@](C)(c3ccccn3)c4ccccn4)C5=CN(C)C(=O)C(=C5)NC6CNC6
Canonical SMILESOpenEye OEToolkits2.0.7 CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)C5=CN(C(=O)C(=C5)NC6CNC6)C
InChIInChI1.03 InChI=1S/C31H33N7O3S/c1-4-42(40,41)36-25-15-21(22-16-26(30(39)37(3)20-22)35-23-18-32-19-23)17-27-24(25)11-14-38(27)31(2,28-9-5-7-12-33-28)29-10-6-8-13-34-29/h5-17,20,23,32,35-36H,4,18-19H2,1-3H3
InChIKeyInChI1.03 LCXGTBTWPLARED-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 156583301