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

C31H39FN6O5 — CID 67238723

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

[1-tert-butyl-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid (PubChem CID 67238723) has the molecular formula C31H39FN6O5 and a molecular weight of 594.69 g/mol. Its IUPAC name is [1-tert-butyl-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: [1-tert-butyl-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
• PubChem CID: 67238723
• Molecular Formula: C31H39FN6O5
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.30
• IUPAC Name: [1-tert-butyl-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
• SMILES: COc1ccc(CN2Cc3c(F)c(NC4CCCCC4(NC(=O)O)C(C)(C)C)nc(-c4cnn(C)c4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C31H39FN6O5/c1-30(2,3)31(36-29(40)41)12-8-7-9-23(31)34-27-25(32)21-17-38(16-18-10-11-20(42-5)13-22(18)43-6)28(39)24(21)26(35-27)19-14-33-37(4)15-19/h10-11,13-15,23,36H,7-9,12,16-17H2,1-6H3,(H,34,35)(H,40,41)
• InChIKey: OPCKQJXIWWFHOQ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 130.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [1-tert-butyl-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid (CID 67238723) is [1-tert-butyl-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid.

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

The canonical SMILES for [1-tert-butyl-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid is COc1ccc(CN2Cc3c(F)c(NC4CCCCC4(NC(=O)O)C(C)(C)C)nc(-c4cnn(C)c4)c3C2=O)c(OC)c1.

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

The InChIKey is OPCKQJXIWWFHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN6O5/c1-30(2,3)31(36-29(40)41)12-8-7-9-23(31)34-27-25(32)21-17-38(16-18-10-11-20(42-5)13-22(18)43-6)28(39)24(21)26(35-27)19-14-33-37(4)15-19/h10-11,13-15,23,36H,7-9,12,16-17H2,1-6H3,(H,34,35)(H,40,41).

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

[1-tert-butyl-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 594.69 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-tert-butyl-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 67238723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).