TXV

~{N}-[3-[(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-bis(fluoranyl)phenyl]-3-(2-cyanopropan-2-yl)benzamide

Created: 2023-01-18
Last modified:  2023-02-22

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count0
Bond Count54
Aromatic Bond Count22
2D diagram of TXV
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Chemical Component Summary

Name~{N}-[3-[(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-bis(fluoranyl)phenyl]-3-(2-cyanopropan-2-yl)benzamide
Systematic Name (OpenEye OEToolkits)~{N}-[3-[(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-bis(fluoranyl)phenyl]-3-(2-cyanopropan-2-yl)benzamide
FormulaC25 H17 Cl F2 N4 O2
Molecular Weight478.878
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)(C#N)c1cccc(c1)C(=O)Nc2ccc(F)c(c2F)C(=O)c3c[nH]c4ncc(Cl)cc34
SMILESOpenEye OEToolkits2.0.7CC(C)(C#N)c1cccc(c1)C(=O)Nc2ccc(c(c2F)C(=O)c3c[nH]c4c3cc(cn4)Cl)F
Canonical SMILESCACTVS3.385 CC(C)(C#N)c1cccc(c1)C(=O)Nc2ccc(F)c(c2F)C(=O)c3c[nH]c4ncc(Cl)cc34
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)(C#N)c1cccc(c1)C(=O)Nc2ccc(c(c2F)C(=O)c3c[nH]c4c3cc(cn4)Cl)F
InChIInChI1.06 InChI=1S/C25H17ClF2N4O2/c1-25(2,12-29)14-5-3-4-13(8-14)24(34)32-19-7-6-18(27)20(21(19)28)22(33)17-11-31-23-16(17)9-15(26)10-30-23/h3-11H,1-2H3,(H,30,31)(H,32,34)
InChIKeyInChI1.06 GCVULUAJPYRJHT-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 166625071