4-[1-[(1R)-1-[5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-pyridinyl]-2-(2-methyltriazol-4-yl)ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine

C27H19Cl2F4N10+ — CID 167423067

About 4-[1-[(1R)-1-[5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-pyridinyl]-2-(2-methyltriazol-4-yl)ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine

4-[1-[(1R)-1-[5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-pyridinyl]-2-(2-methyltriazol-4-yl)ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine (PubChem CID 167423067) has the molecular formula C27H19Cl2F4N10+ and a molecular weight of 630.42 g/mol. Its IUPAC name is 4-[1-[(1R)-1-[5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-pyridinyl]-2-(2-methyltriazol-4-yl)ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 4-[1-[(1R)-1-[5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-pyridinyl]-2-(2-methyltriazol-4-yl)ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine
• PubChem CID: 167423067
• Molecular Formula: C27H19Cl2F4N10+
• Molecular Weight: 630.42 g/mol
• Exact Mass: 629.11
• IUPAC Name: 4-[1-[(1R)-1-[5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-pyridinyl]-2-(2-methyltriazol-4-yl)ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine
• SMILES: Cn1ncc(C[C@H](c2ccc(-c3c(-[n+]4cc(Cl)n[nH]4)ccc(Cl)c3F)cn2)n2cc(-c3ccnc(C(F)(F)F)c3)cn2)n1
• InChI: InChI=1S/C27H18Cl2F4N10/c1-41-36-12-18(39-41)9-22(42-13-17(11-37-42)15-6-7-34-23(8-15)27(31,32)33)20-4-2-16(10-35-20)25-21(5-3-19(28)26(25)30)43-14-24(29)38-40-43/h2-8,10-14,22H,9H2,1H3/p+1/t22-/m1/s1
• InChIKey: PMAHBOQRVBPMJU-JOCHJYFZSA-O
• XLogP: 5.43
• TPSA: 106.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.42
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1R)-1-[5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-pyridinyl]-2-(2-methyltriazol-4-yl)ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine?

The IUPAC name of 4-[1-[(1R)-1-[5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-pyridinyl]-2-(2-methyltriazol-4-yl)ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine (CID 167423067) is 4-[1-[(1R)-1-[5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-pyridinyl]-2-(2-methyltriazol-4-yl)ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine.

What is the SMILES notation for 4-[1-[(1R)-1-[5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-pyridinyl]-2-(2-methyltriazol-4-yl)ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine?

The canonical SMILES for 4-[1-[(1R)-1-[5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-pyridinyl]-2-(2-methyltriazol-4-yl)ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine is Cn1ncc(C[C@H](c2ccc(-c3c(-[n+]4cc(Cl)n[nH]4)ccc(Cl)c3F)cn2)n2cc(-c3ccnc(C(F)(F)F)c3)cn2)n1.

What is the InChIKey of 4-[1-[(1R)-1-[5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-pyridinyl]-2-(2-methyltriazol-4-yl)ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine?

The InChIKey is PMAHBOQRVBPMJU-JOCHJYFZSA-O. The full InChI is InChI=1S/C27H18Cl2F4N10/c1-41-36-12-18(39-41)9-22(42-13-17(11-37-42)15-6-7-34-23(8-15)27(31,32)33)20-4-2-16(10-35-20)25-21(5-3-19(28)26(25)30)43-14-24(29)38-40-43/h2-8,10-14,22H,9H2,1H3/p+1/t22-/m1/s1.

What are the key properties of 4-[1-[(1R)-1-[5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-pyridinyl]-2-(2-methyltriazol-4-yl)ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine?

4-[1-[(1R)-1-[5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-pyridinyl]-2-(2-methyltriazol-4-yl)ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine has a molecular weight of 630.42 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(1R)-1-[5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-pyridinyl]-2-(2-methyltriazol-4-yl)ethyl]pyrazol-4-yl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 167423067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).