5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium

C26H17ClF4N10O — CID 167422327

About 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium (PubChem CID 167422327) has the molecular formula C26H17ClF4N10O and a molecular weight of 596.94 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium.

Molecular Properties

• Compound Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium
• PubChem CID: 167422327
• Molecular Formula: C26H17ClF4N10O
• Molecular Weight: 596.94 g/mol
• Exact Mass: 596.12
• IUPAC Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium
• SMILES: [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@H](Cc1ccc(F)cc1)n1cc(-c2cn(C(F)F)nn2)cn1
• InChI: InChI=1S/C26H17ClF4N10O/c27-19-6-8-22(40-14-32-35-37-40)24(25(19)29)16-3-7-21(41(42)12-16)23(9-15-1-4-18(28)5-2-15)38-11-17(10-33-38)20-13-39(26(30)31)36-34-20/h1-8,10-14,23,26H,9H2/t23-/m0/s1
• InChIKey: AITIKJFGBOIZAQ-QHCPKHFHSA-N
• XLogP: 4.58
• TPSA: 119.07 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.94
LogP ≤ 5	4.58
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-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium?

The IUPAC name of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium (CID 167422327) is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium.

What is the SMILES notation for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium?

The canonical SMILES for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium is [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@H](Cc1ccc(F)cc1)n1cc(-c2cn(C(F)F)nn2)cn1.

What is the InChIKey of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium?

The InChIKey is AITIKJFGBOIZAQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H17ClF4N10O/c27-19-6-8-22(40-14-32-35-37-40)24(25(19)29)16-3-7-21(41(42)12-16)23(9-15-1-4-18(28)5-2-15)38-11-17(10-33-38)20-13-39(26(30)31)36-34-20/h1-8,10-14,23,26H,9H2/t23-/m0/s1.

What are the key properties of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium?

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium has a molecular weight of 596.94 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 167422327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).