6-[5-(2-chloroanilino)indazol-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C29H31ClF3N7O3 — CID 117075645

About 6-[5-(2-chloroanilino)indazol-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

6-[5-(2-chloroanilino)indazol-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117075645) has the molecular formula C29H31ClF3N7O3 and a molecular weight of 618.06 g/mol. Its IUPAC name is 6-[5-(2-chloroanilino)indazol-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-[5-(2-chloroanilino)indazol-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 117075645
• Molecular Formula: C29H31ClF3N7O3
• Molecular Weight: 618.06 g/mol
• Exact Mass: 617.21
• IUPAC Name: 6-[5-(2-chloroanilino)indazol-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCN(CCCNC(=O)c2ccc(-n3ncc4cc(Nc5ccccc5Cl)ccc43)nc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H30ClN7O.C2HF3O2/c1-33-13-15-34(16-14-33)12-4-11-29-27(36)20-7-10-26(30-18-20)35-25-9-8-22(17-21(25)19-31-35)32-24-6-3-2-5-23(24)28;3-2(4,5)1(6)7/h2-3,5-10,17-19,32H,4,11-16H2,1H3,(H,29,36);(H,6,7)
• InChIKey: BNMKMGBNEZSSIY-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 115.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.06
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-chloroanilino)indazol-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-[5-(2-chloroanilino)indazol-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 117075645) is 6-[5-(2-chloroanilino)indazol-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-[5-(2-chloroanilino)indazol-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-[5-(2-chloroanilino)indazol-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CN1CCN(CCCNC(=O)c2ccc(-n3ncc4cc(Nc5ccccc5Cl)ccc43)nc2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[5-(2-chloroanilino)indazol-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is BNMKMGBNEZSSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O.C2HF3O2/c1-33-13-15-34(16-14-33)12-4-11-29-27(36)20-7-10-26(30-18-20)35-25-9-8-22(17-21(25)19-31-35)32-24-6-3-2-5-23(24)28;3-2(4,5)1(6)7/h2-3,5-10,17-19,32H,4,11-16H2,1H3,(H,29,36);(H,6,7).

What are the key properties of 6-[5-(2-chloroanilino)indazol-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

6-[5-(2-chloroanilino)indazol-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 618.06 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(2-chloroanilino)indazol-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).