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

C27H19Cl2F4N10+ — CID 167422583

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

5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine (PubChem CID 167422583) has the molecular formula C27H19Cl2F4N10+ and a molecular weight of 630.42 g/mol. Its IUPAC name is 5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine.

Molecular Properties

• Compound Name: 5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine
• PubChem CID: 167422583
• Molecular Formula: C27H19Cl2F4N10+
• Molecular Weight: 630.42 g/mol
• Exact Mass: 629.11
• IUPAC Name: 5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine
• SMILES: Cn1nncc1-c1cnn([C@H](Cc2ccc(C(F)(F)F)nc2)c2ccc(-c3c(-[n+]4cc(Cl)n[nH]4)ccc(Cl)c3F)cn2)c1
• InChI: InChI=1S/C27H18Cl2F4N10/c1-41-22(12-36-39-41)17-11-37-42(13-17)21(8-15-2-7-23(35-9-15)27(31,32)33)19-5-3-16(10-34-19)25-20(6-4-18(28)26(25)30)43-14-24(29)38-40-43/h2-7,9-14,21H,8H2,1H3/p+1/t21-/m1/s1
• InChIKey: KTUNVGDVSGJYKZ-OAQYLSRUSA-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 5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine?

The IUPAC name of 5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine (CID 167422583) is 5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine.

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

The canonical SMILES for 5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine is Cn1nncc1-c1cnn([C@H](Cc2ccc(C(F)(F)F)nc2)c2ccc(-c3c(-[n+]4cc(Cl)n[nH]4)ccc(Cl)c3F)cn2)c1.

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

The InChIKey is KTUNVGDVSGJYKZ-OAQYLSRUSA-O. The full InChI is InChI=1S/C27H18Cl2F4N10/c1-41-22(12-36-39-41)17-11-37-42(13-17)21(8-15-2-7-23(35-9-15)27(31,32)33)19-5-3-16(10-34-19)25-20(6-4-18(28)26(25)30)43-14-24(29)38-40-43/h2-7,9-14,21H,8H2,1H3/p+1/t21-/m1/s1.

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

5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]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 5-[3-chloro-6-(4-chloro-2H-triazol-1-ium-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyridine is sourced from PubChem (CID 167422583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).