5-(2-chloro-5-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methylamino]-6-[(4-methoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-7-one

C36H30ClFN6O4 — CID 166822161

IUPAC5-(2-chloro-5-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methylamino]-6-[(4-methoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCOc1ccc(CN2C(=O)c3nc(-c4ccc5ncnn5c4)cc(NCc4ccc(OC)cc4OC)c3C2c2cc(F)ccc2Cl)cc1
InChIInChI=1S/C36H30ClFN6O4/c1-46-25-9-4-21(5-10-25)18-43-35(27-14-24(38)8-12-28(27)37)33-30(39-17-22-6-11-26(47-2)15-31(22)48-3)16-29(42-34(33)36(43)45)23-7-13-32-40-20-41-44(32)19-23/h4-16,19-20,35H,17-18H2,1-3H3,(H,39,42)
InChIKeySZIXSLPIXWTGNQ-UHFFFAOYSA-N
MW665.13 g/mol
LogP6.97
Rot. Bonds10

About 5-(2-chloro-5-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methylamino]-6-[(4-methoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-7-one

5-(2-chloro-5-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methylamino]-6-[(4-methoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-7-one (PubChem CID 166822161) has the molecular formula C36H30ClFN6O4 and a molecular weight of 665.13 g/mol. Its IUPAC name is 5-(2-chloro-5-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methylamino]-6-[(4-methoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name5-(2-chloro-5-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methylamino]-6-[(4-methoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-7-one
PubChem CID166822161
Molecular FormulaC36H30ClFN6O4
Molecular Weight665.13 g/mol
Exact Mass664.20
IUPAC Name5-(2-chloro-5-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methylamino]-6-[(4-methoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCOc1ccc(CN2C(=O)c3nc(-c4ccc5ncnn5c4)cc(NCc4ccc(OC)cc4OC)c3C2c2cc(F)ccc2Cl)cc1
InChIInChI=1S/C36H30ClFN6O4/c1-46-25-9-4-21(5-10-25)18-43-35(27-14-24(38)8-12-28(27)37)33-30(39-17-22-6-11-26(47-2)15-31(22)48-3)16-29(42-34(33)36(43)45)23-7-13-32-40-20-41-44(32)19-23/h4-16,19-20,35H,17-18H2,1-3H3,(H,39,42)
InChIKeySZIXSLPIXWTGNQ-UHFFFAOYSA-N
XLogP6.97
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.13
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-(2-chloro-5-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methylamino]-6-[(4-methoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-5-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methylamino]-6-[(4-methoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 5-(2-chloro-5-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methylamino]-6-[(4-methoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-7-one (CID 166822161) is 5-(2-chloro-5-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methylamino]-6-[(4-methoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-7-one.
What is the SMILES notation for 5-(2-chloro-5-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methylamino]-6-[(4-methoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 5-(2-chloro-5-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methylamino]-6-[(4-methoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-7-one is COc1ccc(CN2C(=O)c3nc(-c4ccc5ncnn5c4)cc(NCc4ccc(OC)cc4OC)c3C2c2cc(F)ccc2Cl)cc1.
What is the InChIKey of 5-(2-chloro-5-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methylamino]-6-[(4-methoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-7-one?
The InChIKey is SZIXSLPIXWTGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30ClFN6O4/c1-46-25-9-4-21(5-10-25)18-43-35(27-14-24(38)8-12-28(27)37)33-30(39-17-22-6-11-26(47-2)15-31(22)48-3)16-29(42-34(33)36(43)45)23-7-13-32-40-20-41-44(32)19-23/h4-16,19-20,35H,17-18H2,1-3H3,(H,39,42).
What are the key properties of 5-(2-chloro-5-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methylamino]-6-[(4-methoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-7-one?
5-(2-chloro-5-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methylamino]-6-[(4-methoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-7-one has a molecular weight of 665.13 g/mol, XLogP of 6.97, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-5-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methylamino]-6-[(4-methoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5H-pyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 166822161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).