5-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazole-1-carboxamide

C23H27Cl2FN8O2 — CID 57395207

About 5-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazole-1-carboxamide

5-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazole-1-carboxamide (PubChem CID 57395207) has the molecular formula C23H27Cl2FN8O2 and a molecular weight of 537.43 g/mol. Its IUPAC name is 5-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazole-1-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazole-1-carboxamide
• PubChem CID: 57395207
• Molecular Formula: C23H27Cl2FN8O2
• Molecular Weight: 537.43 g/mol
• Exact Mass: 536.16
• IUPAC Name: 5-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazole-1-carboxamide
• SMILES: COc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)n(C(=O)NC(C)c2c(Cl)ccc(F)c2Cl)n1
• InChI: InChI=1S/C23H27Cl2FN8O2/c1-13(19-15(24)5-6-16(26)20(19)25)28-23(35)34-21(27)30-22(31-34)29-17-7-4-14(12-18(17)36-3)33-10-8-32(2)9-11-33/h4-7,12-13H,8-11H2,1-3H3,(H,28,35)(H3,27,29,30,31)
• InChIKey: JBPRLTFPZDCXLG-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 113.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.43
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazole-1-carboxamide?

The IUPAC name of 5-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazole-1-carboxamide (CID 57395207) is 5-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazole-1-carboxamide.

What is the SMILES notation for 5-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazole-1-carboxamide?

The canonical SMILES for 5-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazole-1-carboxamide is COc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)n(C(=O)NC(C)c2c(Cl)ccc(F)c2Cl)n1.

What is the InChIKey of 5-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazole-1-carboxamide?

The InChIKey is JBPRLTFPZDCXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2FN8O2/c1-13(19-15(24)5-6-16(26)20(19)25)28-23(35)34-21(27)30-22(31-34)29-17-7-4-14(12-18(17)36-3)33-10-8-32(2)9-11-33/h4-7,12-13H,8-11H2,1-3H3,(H,28,35)(H3,27,29,30,31).

What are the key properties of 5-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazole-1-carboxamide?

5-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazole-1-carboxamide has a molecular weight of 537.43 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 57395207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).