5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium

C23H16Cl2F5N9O2 — CID 167422626

About 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium

5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium (PubChem CID 167422626) has the molecular formula C23H16Cl2F5N9O2 and a molecular weight of 616.34 g/mol. Its IUPAC name is 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium.

Molecular Properties

• Compound Name: 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium
• PubChem CID: 167422626
• Molecular Formula: C23H16Cl2F5N9O2
• Molecular Weight: 616.34 g/mol
• Exact Mass: 615.07
• IUPAC Name: 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium
• SMILES: [O-][n+]1cc(-c2c(-n3cc(Cl)nn3)ccc(Cl)c2F)ccc1[C@@H](CCOC(F)F)n1cc(-c2nncn2C(F)F)cn1
• InChI: InChI=1S/C23H16Cl2F5N9O2/c24-14-2-4-17(38-10-18(25)33-35-38)19(20(14)26)12-1-3-16(39(40)9-12)15(5-6-41-23(29)30)37-8-13(7-32-37)21-34-31-11-36(21)22(27)28/h1-4,7-11,15,22-23H,5-6H2/t15-/m1/s1
• InChIKey: XVMBIHOGWIHWOC-OAHLLOKOSA-N
• XLogP: 5.08
• TPSA: 115.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.34
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium?

The IUPAC name of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium (CID 167422626) is 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium.

What is the SMILES notation for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium?

The canonical SMILES for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium is [O-][n+]1cc(-c2c(-n3cc(Cl)nn3)ccc(Cl)c2F)ccc1[C@@H](CCOC(F)F)n1cc(-c2nncn2C(F)F)cn1.

What is the InChIKey of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium?

The InChIKey is XVMBIHOGWIHWOC-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H16Cl2F5N9O2/c24-14-2-4-17(38-10-18(25)33-35-38)19(20(14)26)12-1-3-16(39(40)9-12)15(5-6-41-23(29)30)37-8-13(7-32-37)21-34-31-11-36(21)22(27)28/h1-4,7-11,15,22-23H,5-6H2/t15-/m1/s1.

What are the key properties of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium?

5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium has a molecular weight of 616.34 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 167422626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).