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

C27H18ClF4N9O — CID 167421972

About 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[2-(difluoromethyl)pyrazol-3-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-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium (PubChem CID 167421972) has the molecular formula C27H18ClF4N9O and a molecular weight of 595.95 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[2-(difluoromethyl)pyrazol-3-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-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium
• PubChem CID: 167421972
• Molecular Formula: C27H18ClF4N9O
• Molecular Weight: 595.95 g/mol
• Exact Mass: 595.13
• IUPAC Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[2-(difluoromethyl)pyrazol-3-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(-c2ccnn2C(F)F)cn1
• InChI: InChI=1S/C27H18ClF4N9O/c28-20-6-8-23(39-15-33-36-37-39)25(26(20)30)17-3-7-22(40(42)14-17)24(11-16-1-4-19(29)5-2-16)38-13-18(12-35-38)21-9-10-34-41(21)27(31)32/h1-10,12-15,24,27H,11H2/t24-/m0/s1
• InChIKey: NUNZJCMLAFGIIC-DEOSSOPVSA-N
• XLogP: 5.18
• TPSA: 106.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.95
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[2-(difluoromethyl)pyrazol-3-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-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium (CID 167421972) is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[2-(difluoromethyl)pyrazol-3-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-[2-(difluoromethyl)pyrazol-3-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-[2-(difluoromethyl)pyrazol-3-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(-c2ccnn2C(F)F)cn1.

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

The InChIKey is NUNZJCMLAFGIIC-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H18ClF4N9O/c28-20-6-8-23(39-15-33-36-37-39)25(26(20)30)17-3-7-22(40(42)14-17)24(11-16-1-4-19(29)5-2-16)38-13-18(12-35-38)21-9-10-34-41(21)27(31)32/h1-10,12-15,24,27H,11H2/t24-/m0/s1.

What are the key properties of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[2-(difluoromethyl)pyrazol-3-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-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium has a molecular weight of 595.95 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 9 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-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 167421972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).