6-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)-3-propan-2-ylpyrrolo[3,2-c]pyridine-1-carboxylic acid

C27H29N7O3 — CID 118914215

About 6-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)-3-propan-2-ylpyrrolo[3,2-c]pyridine-1-carboxylic acid

6-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)-3-propan-2-ylpyrrolo[3,2-c]pyridine-1-carboxylic acid (PubChem CID 118914215) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is 6-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)-3-propan-2-ylpyrrolo[3,2-c]pyridine-1-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)-3-propan-2-ylpyrrolo[3,2-c]pyridine-1-carboxylic acid
• PubChem CID: 118914215
• Molecular Formula: C27H29N7O3
• Molecular Weight: 499.58 g/mol
• Exact Mass: 499.23
• IUPAC Name: 6-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)-3-propan-2-ylpyrrolo[3,2-c]pyridine-1-carboxylic acid
• SMILES: COc1cc(-c2cn(C)nc2C)ccc1Nc1cc2c(cn1)c(C(C)C)c(-c1cnn(C)c1)n2C(=O)O
• InChI: InChI=1S/C27H29N7O3/c1-15(2)25-19-12-28-24(10-22(19)34(27(35)36)26(25)18-11-29-32(4)13-18)30-21-8-7-17(9-23(21)37-6)20-14-33(5)31-16(20)3/h7-15H,1-6H3,(H,28,30)(H,35,36)
• InChIKey: FOBRTDLFAWBDDT-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 112.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.58
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)-3-propan-2-ylpyrrolo[3,2-c]pyridine-1-carboxylic acid?

The IUPAC name of 6-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)-3-propan-2-ylpyrrolo[3,2-c]pyridine-1-carboxylic acid (CID 118914215) is 6-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)-3-propan-2-ylpyrrolo[3,2-c]pyridine-1-carboxylic acid.

What is the SMILES notation for 6-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)-3-propan-2-ylpyrrolo[3,2-c]pyridine-1-carboxylic acid?

The canonical SMILES for 6-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)-3-propan-2-ylpyrrolo[3,2-c]pyridine-1-carboxylic acid is COc1cc(-c2cn(C)nc2C)ccc1Nc1cc2c(cn1)c(C(C)C)c(-c1cnn(C)c1)n2C(=O)O.

What is the InChIKey of 6-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)-3-propan-2-ylpyrrolo[3,2-c]pyridine-1-carboxylic acid?

The InChIKey is FOBRTDLFAWBDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-15(2)25-19-12-28-24(10-22(19)34(27(35)36)26(25)18-11-29-32(4)13-18)30-21-8-7-17(9-23(21)37-6)20-14-33(5)31-16(20)3/h7-15H,1-6H3,(H,28,30)(H,35,36).

What are the key properties of 6-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)-3-propan-2-ylpyrrolo[3,2-c]pyridine-1-carboxylic acid?

6-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)-3-propan-2-ylpyrrolo[3,2-c]pyridine-1-carboxylic acid has a molecular weight of 499.58 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(1,3-dimethylpyrazol-4-yl)-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)-3-propan-2-ylpyrrolo[3,2-c]pyridine-1-carboxylic acid is sourced from PubChem (CID 118914215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).