[2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-1-tert-butylcyclohexyl]carbamic acid

C35H39FN4O6 — CID 67238733

About [2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-1-tert-butylcyclohexyl]carbamic acid

[2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-1-tert-butylcyclohexyl]carbamic acid (PubChem CID 67238733) has the molecular formula C35H39FN4O6 and a molecular weight of 630.72 g/mol. Its IUPAC name is [2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-1-tert-butylcyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-1-tert-butylcyclohexyl]carbamic acid
• PubChem CID: 67238733
• Molecular Formula: C35H39FN4O6
• Molecular Weight: 630.72 g/mol
• Exact Mass: 630.29
• IUPAC Name: [2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-1-tert-butylcyclohexyl]carbamic acid
• SMILES: COc1ccc(CN2Cc3c(F)c(NC4CCCCC4(NC(=O)O)C(C)(C)C)nc(-c4coc5ccccc45)c3C2=O)c(OC)c1
• InChI: InChI=1S/C35H39FN4O6/c1-34(2,3)35(39-33(42)43)15-9-8-12-27(35)37-31-29(36)23-18-40(17-20-13-14-21(44-4)16-26(20)45-5)32(41)28(23)30(38-31)24-19-46-25-11-7-6-10-22(24)25/h6-7,10-11,13-14,16,19,27,39H,8-9,12,15,17-18H2,1-5H3,(H,37,38)(H,42,43)
• InChIKey: CKTYTEADEJIAFZ-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 126.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.72
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-1-tert-butylcyclohexyl]carbamic acid (CID 67238733) is [2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-1-tert-butylcyclohexyl]carbamic acid.

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

The canonical SMILES for [2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-1-tert-butylcyclohexyl]carbamic acid is COc1ccc(CN2Cc3c(F)c(NC4CCCCC4(NC(=O)O)C(C)(C)C)nc(-c4coc5ccccc45)c3C2=O)c(OC)c1.

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

The InChIKey is CKTYTEADEJIAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN4O6/c1-34(2,3)35(39-33(42)43)15-9-8-12-27(35)37-31-29(36)23-18-40(17-20-13-14-21(44-4)16-26(20)45-5)32(41)28(23)30(38-31)24-19-46-25-11-7-6-10-22(24)25/h6-7,10-11,13-14,16,19,27,39H,8-9,12,15,17-18H2,1-5H3,(H,37,38)(H,42,43).

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

[2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-1-tert-butylcyclohexyl]carbamic acid has a molecular weight of 630.72 g/mol, XLogP of 7.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-1-tert-butylcyclohexyl]carbamic acid is sourced from PubChem (CID 67238733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).