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

C31H29F2N5O5 — CID 118348041

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

6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2-methoxyethyl)pyridine-3-carboxamide (PubChem CID 118348041) has the molecular formula C31H29F2N5O5 and a molecular weight of 589.60 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-(2-methoxyethyl)pyridine-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-(2-methoxyethyl)pyridine-3-carboxamide
• PubChem CID: 118348041
• Molecular Formula: C31H29F2N5O5
• Molecular Weight: 589.60 g/mol
• Exact Mass: 589.21
• IUPAC Name: 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2-methoxyethyl)pyridine-3-carboxamide
• SMILES: COCCNC(=O)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)nc1
• InChI: InChI=1S/C31H29F2N5O5/c1-41-12-11-34-30(39)18-8-10-27(35-15-18)37-24-14-23(28-21(32)5-4-6-22(28)33)36-25-17-38(31(40)29(24)25)16-19-7-9-20(42-2)13-26(19)43-3/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,34,39)(H,35,36,37)
• InChIKey: UHLZKTSAIXGPIH-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.60
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-(2-methoxyethyl)pyridine-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-(2-methoxyethyl)pyridine-3-carboxamide (CID 118348041) is 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2-methoxyethyl)pyridine-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-(2-methoxyethyl)pyridine-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-(2-methoxyethyl)pyridine-3-carboxamide is COCCNC(=O)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)nc1.

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-(2-methoxyethyl)pyridine-3-carboxamide?

The InChIKey is UHLZKTSAIXGPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N5O5/c1-41-12-11-34-30(39)18-8-10-27(35-15-18)37-24-14-23(28-21(32)5-4-6-22(28)33)36-25-17-38(31(40)29(24)25)16-19-7-9-20(42-2)13-26(19)43-3/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,34,39)(H,35,36,37).

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-(2-methoxyethyl)pyridine-3-carboxamide?

6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2-methoxyethyl)pyridine-3-carboxamide has a molecular weight of 589.60 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2-methoxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 118348041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).