6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-propan-2-ylpyridine-3-carboxamide

C31H29F2N5O4 — CID 118347816

About 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-propan-2-ylpyridine-3-carboxamide

6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-propan-2-ylpyridine-3-carboxamide (PubChem CID 118347816) has the molecular formula C31H29F2N5O4 and a molecular weight of 573.60 g/mol. Its IUPAC name is 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-propan-2-ylpyridine-3-carboxamide
• PubChem CID: 118347816
• Molecular Formula: C31H29F2N5O4
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.22
• IUPAC Name: 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-propan-2-ylpyridine-3-carboxamide
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(C(=O)NC(C)C)cn4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C31H29F2N5O4/c1-17(2)35-30(39)18-9-11-27(34-14-18)37-24-13-23(28-21(32)6-5-7-22(28)33)36-25-16-38(31(40)29(24)25)15-19-8-10-20(41-3)12-26(19)42-4/h5-14,17H,15-16H2,1-4H3,(H,35,39)(H,34,36,37)
• InChIKey: MXWOCRKWYBOFBC-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-propan-2-ylpyridine-3-carboxamide?

The IUPAC name of 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-propan-2-ylpyridine-3-carboxamide (CID 118347816) is 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-propan-2-ylpyridine-3-carboxamide.

What is the SMILES notation for 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-propan-2-ylpyridine-3-carboxamide?

The canonical SMILES for 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-propan-2-ylpyridine-3-carboxamide is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(C(=O)NC(C)C)cn4)c3C2=O)c(OC)c1.

What is the InChIKey of 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-propan-2-ylpyridine-3-carboxamide?

The InChIKey is MXWOCRKWYBOFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N5O4/c1-17(2)35-30(39)18-9-11-27(34-14-18)37-24-13-23(28-21(32)6-5-7-22(28)33)36-25-16-38(31(40)29(24)25)15-19-8-10-20(41-3)12-26(19)42-4/h5-14,17H,15-16H2,1-4H3,(H,35,39)(H,34,36,37).

What are the key properties of 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-propan-2-ylpyridine-3-carboxamide?

6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-propan-2-ylpyridine-3-carboxamide has a molecular weight of 573.60 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 118347816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).