6-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide

C30H27ClFN5O4 — CID 118347922

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

6-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide (PubChem CID 118347922) has the molecular formula C30H27ClFN5O4 and a molecular weight of 576.03 g/mol. Its IUPAC name is 6-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
• PubChem CID: 118347922
• Molecular Formula: C30H27ClFN5O4
• Molecular Weight: 576.03 g/mol
• Exact Mass: 575.17
• IUPAC Name: 6-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
• SMILES: CCNC(=O)c1ccc(Nc2cc(-c3c(F)cccc3Cl)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)nc1
• InChI: InChI=1S/C30H27ClFN5O4/c1-4-33-29(38)17-9-11-26(34-14-17)36-23-13-22(27-20(31)6-5-7-21(27)32)35-24-16-37(30(39)28(23)24)15-18-8-10-19(40-2)12-25(18)41-3/h5-14H,4,15-16H2,1-3H3,(H,33,38)(H,34,35,36)
• InChIKey: OQOZUWBIGSROSN-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.03
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide (CID 118347922) is 6-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide.

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

The canonical SMILES for 6-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide is CCNC(=O)c1ccc(Nc2cc(-c3c(F)cccc3Cl)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)nc1.

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

The InChIKey is OQOZUWBIGSROSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN5O4/c1-4-33-29(38)17-9-11-26(34-14-17)36-23-13-22(27-20(31)6-5-7-21(27)32)35-24-16-37(30(39)28(23)24)15-18-8-10-19(40-2)12-25(18)41-3/h5-14H,4,15-16H2,1-3H3,(H,33,38)(H,34,35,36).

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

6-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide has a molecular weight of 576.03 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide is sourced from PubChem (CID 118347922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).