9-[3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl]pyrido[3,4-b]indole-1-carboxylic acid

C34H25FN6O3 — CID 171811721

About 9-[3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl]pyrido[3,4-b]indole-1-carboxylic acid

9-[3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl]pyrido[3,4-b]indole-1-carboxylic acid (PubChem CID 171811721) has the molecular formula C34H25FN6O3 and a molecular weight of 584.61 g/mol. Its IUPAC name is 9-[3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl]pyrido[3,4-b]indole-1-carboxylic acid.

Molecular Properties

• Compound Name: 9-[3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl]pyrido[3,4-b]indole-1-carboxylic acid
• PubChem CID: 171811721
• Molecular Formula: C34H25FN6O3
• Molecular Weight: 584.61 g/mol
• Exact Mass: 584.20
• IUPAC Name: 9-[3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl]pyrido[3,4-b]indole-1-carboxylic acid
• SMILES: O=C(O)c1nccc2c3ccccc3n(CCCNC(=O)c3cccc4c(-c5ccncc5)c(-c5ccc(F)cc5)nn34)c12
• InChI: InChI=1S/C34H25FN6O3/c35-23-11-9-22(10-12-23)30-29(21-13-17-36-18-14-21)27-7-3-8-28(41(27)39-30)33(42)38-16-4-20-40-26-6-2-1-5-24(26)25-15-19-37-31(32(25)40)34(43)44/h1-3,5-15,17-19H,4,16,20H2,(H,38,42)(H,43,44)
• InChIKey: CYIXZIUPNICSHB-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 114.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.61
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl]pyrido[3,4-b]indole-1-carboxylic acid?

The IUPAC name of 9-[3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl]pyrido[3,4-b]indole-1-carboxylic acid (CID 171811721) is 9-[3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl]pyrido[3,4-b]indole-1-carboxylic acid.

What is the SMILES notation for 9-[3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl]pyrido[3,4-b]indole-1-carboxylic acid?

The canonical SMILES for 9-[3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl]pyrido[3,4-b]indole-1-carboxylic acid is O=C(O)c1nccc2c3ccccc3n(CCCNC(=O)c3cccc4c(-c5ccncc5)c(-c5ccc(F)cc5)nn34)c12.

What is the InChIKey of 9-[3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl]pyrido[3,4-b]indole-1-carboxylic acid?

The InChIKey is CYIXZIUPNICSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25FN6O3/c35-23-11-9-22(10-12-23)30-29(21-13-17-36-18-14-21)27-7-3-8-28(41(27)39-30)33(42)38-16-4-20-40-26-6-2-1-5-24(26)25-15-19-37-31(32(25)40)34(43)44/h1-3,5-15,17-19H,4,16,20H2,(H,38,42)(H,43,44).

What are the key properties of 9-[3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl]pyrido[3,4-b]indole-1-carboxylic acid?

9-[3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl]pyrido[3,4-b]indole-1-carboxylic acid has a molecular weight of 584.61 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine-7-carbonyl]amino]propyl]pyrido[3,4-b]indole-1-carboxylic acid is sourced from PubChem (CID 171811721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).