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

C28H29ClF3N7O3 — CID 117075528

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

2-[5-(3-chloroanilino)indazol-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117075528) has the molecular formula C28H29ClF3N7O3 and a molecular weight of 604.03 g/mol. Its IUPAC name is 2-[5-(3-chloroanilino)indazol-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[5-(3-chloroanilino)indazol-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 117075528
• Molecular Formula: C28H29ClF3N7O3
• Molecular Weight: 604.03 g/mol
• Exact Mass: 603.20
• IUPAC Name: 2-[5-(3-chloroanilino)indazol-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCN(CCNC(=O)c2ccnc(-n3ncc4cc(Nc5cccc(Cl)c5)ccc43)c2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H28ClN7O.C2HF3O2/c1-32-11-13-33(14-12-32)10-9-29-26(35)19-7-8-28-25(16-19)34-24-6-5-23(15-20(24)18-30-34)31-22-4-2-3-21(27)17-22;3-2(4,5)1(6)7/h2-8,15-18,31H,9-14H2,1H3,(H,29,35);(H,6,7)
• InChIKey: XLGLSZHFQJCUCU-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 115.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.03
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[5-(3-chloroanilino)indazol-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 117075528) is 2-[5-(3-chloroanilino)indazol-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[5-(3-chloroanilino)indazol-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is CN1CCN(CCNC(=O)c2ccnc(-n3ncc4cc(Nc5cccc(Cl)c5)ccc43)c2)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is XLGLSZHFQJCUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O.C2HF3O2/c1-32-11-13-33(14-12-32)10-9-29-26(35)19-7-8-28-25(16-19)34-24-6-5-23(15-20(24)18-30-34)31-22-4-2-3-21(27)17-22;3-2(4,5)1(6)7/h2-8,15-18,31H,9-14H2,1H3,(H,29,35);(H,6,7).

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

2-[5-(3-chloroanilino)indazol-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 604.03 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-chloroanilino)indazol-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).