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

C26H29FN4O5 — CID 67239416

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

2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(furan-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide (PubChem CID 67239416) has the molecular formula C26H29FN4O5 and a molecular weight of 496.54 g/mol. Its IUPAC name is 2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(furan-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: 2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(furan-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
• PubChem CID: 67239416
• Molecular Formula: C26H29FN4O5
• Molecular Weight: 496.54 g/mol
• Exact Mass: 496.21
• IUPAC Name: 2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(furan-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
• SMILES: COc1ccc(CN2Cc3c(F)c(NC(CC(C)C)C(N)=O)nc(-c4ccco4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C26H29FN4O5/c1-14(2)10-18(24(28)32)29-25-22(27)17-13-31(12-15-7-8-16(34-3)11-20(15)35-4)26(33)21(17)23(30-25)19-6-5-9-36-19/h5-9,11,14,18H,10,12-13H2,1-4H3,(H2,28,32)(H,29,30)
• InChIKey: STJDQJCDHOBLRT-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 119.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(furan-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide (CID 67239416) is 2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(furan-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide.

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

The canonical SMILES for 2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(furan-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide is COc1ccc(CN2Cc3c(F)c(NC(CC(C)C)C(N)=O)nc(-c4ccco4)c3C2=O)c(OC)c1.

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

The InChIKey is STJDQJCDHOBLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O5/c1-14(2)10-18(24(28)32)29-25-22(27)17-13-31(12-15-7-8-16(34-3)11-20(15)35-4)26(33)21(17)23(30-25)19-6-5-9-36-19/h5-9,11,14,18H,10,12-13H2,1-4H3,(H2,28,32)(H,29,30).

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

2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(furan-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide has a molecular weight of 496.54 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(furan-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide is sourced from PubChem (CID 67239416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).