2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-N,4-dimethylpentanamide

C27H33FN6O4 — CID 67238388

About 2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-N,4-dimethylpentanamide

2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-N,4-dimethylpentanamide (PubChem CID 67238388) has the molecular formula C27H33FN6O4 and a molecular weight of 524.60 g/mol. Its IUPAC name is 2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-N,4-dimethylpentanamide.

Molecular Properties

• Compound Name: 2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-N,4-dimethylpentanamide
• PubChem CID: 67238388
• Molecular Formula: C27H33FN6O4
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.25
• IUPAC Name: 2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-N,4-dimethylpentanamide
• SMILES: CNC(=O)C(CC(C)C)Nc1nc(-c2cnn(C)c2)c2c(c1F)CN(Cc1ccc(OC)cc1OC)C2=O
• InChI: InChI=1S/C27H33FN6O4/c1-15(2)9-20(26(35)29-3)31-25-23(28)19-14-34(13-16-7-8-18(37-5)10-21(16)38-6)27(36)22(19)24(32-25)17-11-30-33(4)12-17/h7-8,10-12,15,20H,9,13-14H2,1-6H3,(H,29,35)(H,31,32)
• InChIKey: OUJFLVJWFOCIRT-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-N,4-dimethylpentanamide?

The IUPAC name of 2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-N,4-dimethylpentanamide (CID 67238388) is 2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-N,4-dimethylpentanamide.

What is the SMILES notation for 2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-N,4-dimethylpentanamide?

The canonical SMILES for 2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-N,4-dimethylpentanamide is CNC(=O)C(CC(C)C)Nc1nc(-c2cnn(C)c2)c2c(c1F)CN(Cc1ccc(OC)cc1OC)C2=O.

What is the InChIKey of 2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-N,4-dimethylpentanamide?

The InChIKey is OUJFLVJWFOCIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O4/c1-15(2)9-20(26(35)29-3)31-25-23(28)19-14-34(13-16-7-8-18(37-5)10-21(16)38-6)27(36)22(19)24(32-25)17-11-30-33(4)12-17/h7-8,10-12,15,20H,9,13-14H2,1-6H3,(H,29,35)(H,31,32).

What are the key properties of 2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-N,4-dimethylpentanamide?

2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-N,4-dimethylpentanamide has a molecular weight of 524.60 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-N,4-dimethylpentanamide is sourced from PubChem (CID 67238388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).