4-[4-[1-[4-cyclopropyl-1,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)pyrrolo[3,2-c]pyridin-6-yl]-6-(4-methoxy-3-pyridinyl)pyrazolo[4,3-c]pyridin-4-yl]butyl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,3-dimethylpyrrolo[3,2-c]pyridine-2-carboxylic acid

C57H58N14O5 — CID 163273647

About 4-[4-[1-[4-cyclopropyl-1,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)pyrrolo[3,2-c]pyridin-6-yl]-6-(4-methoxy-3-pyridinyl)pyrazolo[4,3-c]pyridin-4-yl]butyl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,3-dimethylpyrrolo[3,2-c]pyridine-2-carboxylic acid

4-[4-[1-[4-cyclopropyl-1,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)pyrrolo[3,2-c]pyridin-6-yl]-6-(4-methoxy-3-pyridinyl)pyrazolo[4,3-c]pyridin-4-yl]butyl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,3-dimethylpyrrolo[3,2-c]pyridine-2-carboxylic acid (PubChem CID 163273647) has the molecular formula C57H58N14O5 and a molecular weight of 1019.18 g/mol. Its IUPAC name is 4-[4-[1-[4-cyclopropyl-1,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)pyrrolo[3,2-c]pyridin-6-yl]-6-(4-methoxy-3-pyridinyl)pyrazolo[4,3-c]pyridin-4-yl]butyl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,3-dimethylpyrrolo[3,2-c]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[1-[4-cyclopropyl-1,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)pyrrolo[3,2-c]pyridin-6-yl]-6-(4-methoxy-3-pyridinyl)pyrazolo[4,3-c]pyridin-4-yl]butyl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,3-dimethylpyrrolo[3,2-c]pyridine-2-carboxylic acid
• PubChem CID: 163273647
• Molecular Formula: C57H58N14O5
• Molecular Weight: 1019.18 g/mol
• Exact Mass: 1018.47
• IUPAC Name: 4-[4-[1-[4-cyclopropyl-1,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)pyrrolo[3,2-c]pyridin-6-yl]-6-(4-methoxy-3-pyridinyl)pyrazolo[4,3-c]pyridin-4-yl]butyl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,3-dimethylpyrrolo[3,2-c]pyridine-2-carboxylic acid
• SMILES: COc1ccncc1-c1cc2c(cnn2-c2cc3c(c(CCCCc4nc(-c5cnccc5OC)cc5c4cnn5-c4cc5c(c(C6CC6)n4)c(C)c(C(=O)N4CCN(C)CC4)n5C)n2)c(C)c(C(=O)O)n3C)c(C)n1
• InChI: InChI=1S/C57H58N14O5/c1-31-51-40(64-49(25-45(51)68(6)55(31)57(73)74)70-43-23-41(62-33(3)35(43)29-60-70)37-27-58-17-15-47(37)75-7)12-10-9-11-39-36-30-61-71(44(36)24-42(63-39)38-28-59-18-16-48(38)76-8)50-26-46-52(53(65-50)34-13-14-34)32(2)54(67(46)5)56(72)69-21-19-66(4)20-22-69/h15-18,23-30,34H,9-14,19-22H2,1-8H3,(H,73,74)
• InChIKey: LCPQXXHLAQTILR-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 202.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.18
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[4-cyclopropyl-1,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)pyrrolo[3,2-c]pyridin-6-yl]-6-(4-methoxy-3-pyridinyl)pyrazolo[4,3-c]pyridin-4-yl]butyl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,3-dimethylpyrrolo[3,2-c]pyridine-2-carboxylic acid?

The IUPAC name of 4-[4-[1-[4-cyclopropyl-1,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)pyrrolo[3,2-c]pyridin-6-yl]-6-(4-methoxy-3-pyridinyl)pyrazolo[4,3-c]pyridin-4-yl]butyl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,3-dimethylpyrrolo[3,2-c]pyridine-2-carboxylic acid (CID 163273647) is 4-[4-[1-[4-cyclopropyl-1,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)pyrrolo[3,2-c]pyridin-6-yl]-6-(4-methoxy-3-pyridinyl)pyrazolo[4,3-c]pyridin-4-yl]butyl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,3-dimethylpyrrolo[3,2-c]pyridine-2-carboxylic acid.

What is the SMILES notation for 4-[4-[1-[4-cyclopropyl-1,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)pyrrolo[3,2-c]pyridin-6-yl]-6-(4-methoxy-3-pyridinyl)pyrazolo[4,3-c]pyridin-4-yl]butyl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,3-dimethylpyrrolo[3,2-c]pyridine-2-carboxylic acid?

The canonical SMILES for 4-[4-[1-[4-cyclopropyl-1,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)pyrrolo[3,2-c]pyridin-6-yl]-6-(4-methoxy-3-pyridinyl)pyrazolo[4,3-c]pyridin-4-yl]butyl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,3-dimethylpyrrolo[3,2-c]pyridine-2-carboxylic acid is COc1ccncc1-c1cc2c(cnn2-c2cc3c(c(CCCCc4nc(-c5cnccc5OC)cc5c4cnn5-c4cc5c(c(C6CC6)n4)c(C)c(C(=O)N4CCN(C)CC4)n5C)n2)c(C)c(C(=O)O)n3C)c(C)n1.

What is the InChIKey of 4-[4-[1-[4-cyclopropyl-1,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)pyrrolo[3,2-c]pyridin-6-yl]-6-(4-methoxy-3-pyridinyl)pyrazolo[4,3-c]pyridin-4-yl]butyl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,3-dimethylpyrrolo[3,2-c]pyridine-2-carboxylic acid?

The InChIKey is LCPQXXHLAQTILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H58N14O5/c1-31-51-40(64-49(25-45(51)68(6)55(31)57(73)74)70-43-23-41(62-33(3)35(43)29-60-70)37-27-58-17-15-47(37)75-7)12-10-9-11-39-36-30-61-71(44(36)24-42(63-39)38-28-59-18-16-48(38)76-8)50-26-46-52(53(65-50)34-13-14-34)32(2)54(67(46)5)56(72)69-21-19-66(4)20-22-69/h15-18,23-30,34H,9-14,19-22H2,1-8H3,(H,73,74).

What are the key properties of 4-[4-[1-[4-cyclopropyl-1,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)pyrrolo[3,2-c]pyridin-6-yl]-6-(4-methoxy-3-pyridinyl)pyrazolo[4,3-c]pyridin-4-yl]butyl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,3-dimethylpyrrolo[3,2-c]pyridine-2-carboxylic acid?

4-[4-[1-[4-cyclopropyl-1,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)pyrrolo[3,2-c]pyridin-6-yl]-6-(4-methoxy-3-pyridinyl)pyrazolo[4,3-c]pyridin-4-yl]butyl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,3-dimethylpyrrolo[3,2-c]pyridine-2-carboxylic acid has a molecular weight of 1019.18 g/mol, XLogP of 8.52, 14 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[4-cyclopropyl-1,3-dimethyl-2-(4-methylpiperazine-1-carbonyl)pyrrolo[3,2-c]pyridin-6-yl]-6-(4-methoxy-3-pyridinyl)pyrazolo[4,3-c]pyridin-4-yl]butyl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1,3-dimethylpyrrolo[3,2-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 163273647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).