N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide

C25H23F4N5OS — CID 71117760

About N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide

N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide (PubChem CID 71117760) has the molecular formula C25H23F4N5OS and a molecular weight of 517.55 g/mol. Its IUPAC name is N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide
• PubChem CID: 71117760
• Molecular Formula: C25H23F4N5OS
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.16
• IUPAC Name: N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide
• SMILES: Cc1nn(C)cc1C(C)N(C)C(=O)c1cnc(SCc2c(F)ccc(F)c2F)n1-c1ccc(F)cc1
• InChI: InChI=1S/C25H23F4N5OS/c1-14-18(12-32(3)31-14)15(2)33(4)24(35)22-11-30-25(34(22)17-7-5-16(26)6-8-17)36-13-19-20(27)9-10-21(28)23(19)29/h5-12,15H,13H2,1-4H3
• InChIKey: WWHRLWXFZRWZJO-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 55.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide?

The IUPAC name of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide (CID 71117760) is N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide.

What is the SMILES notation for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide?

The canonical SMILES for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide is Cc1nn(C)cc1C(C)N(C)C(=O)c1cnc(SCc2c(F)ccc(F)c2F)n1-c1ccc(F)cc1.

What is the InChIKey of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide?

The InChIKey is WWHRLWXFZRWZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N5OS/c1-14-18(12-32(3)31-14)15(2)33(4)24(35)22-11-30-25(34(22)17-7-5-16(26)6-8-17)36-13-19-20(27)9-10-21(28)23(19)29/h5-12,15H,13H2,1-4H3.

What are the key properties of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide?

N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide has a molecular weight of 517.55 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide is sourced from PubChem (CID 71117760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).