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

C26H16Cl2F4N10O — CID 167421650

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

2-[(1S)-1-[4-[5-chloro-1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium (PubChem CID 167421650) has the molecular formula C26H16Cl2F4N10O and a molecular weight of 631.38 g/mol. Its IUPAC name is 2-[(1S)-1-[4-[5-chloro-1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium.

Molecular Properties

• Compound Name: 2-[(1S)-1-[4-[5-chloro-1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium
• PubChem CID: 167421650
• Molecular Formula: C26H16Cl2F4N10O
• Molecular Weight: 631.38 g/mol
• Exact Mass: 630.08
• IUPAC Name: 2-[(1S)-1-[4-[5-chloro-1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium
• SMILES: [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@H](Cc1ccc(F)cc1)n1cc(-c2nnn(C(F)F)c2Cl)cn1
• InChI: InChI=1S/C26H16Cl2F4N10O/c27-18-6-8-20(40-13-33-36-38-40)22(23(18)30)15-3-7-19(41(43)12-15)21(9-14-1-4-17(29)5-2-14)39-11-16(10-34-39)24-25(28)42(26(31)32)37-35-24/h1-8,10-13,21,26H,9H2/t21-/m0/s1
• InChIKey: PGEACRMGOTUJKK-NRFANRHFSA-N
• XLogP: 5.23
• TPSA: 119.07 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.38
LogP ≤ 5	5.23
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 2-[(1S)-1-[4-[5-chloro-1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium?

The IUPAC name of 2-[(1S)-1-[4-[5-chloro-1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium (CID 167421650) is 2-[(1S)-1-[4-[5-chloro-1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium.

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

The canonical SMILES for 2-[(1S)-1-[4-[5-chloro-1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium is [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@H](Cc1ccc(F)cc1)n1cc(-c2nnn(C(F)F)c2Cl)cn1.

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

The InChIKey is PGEACRMGOTUJKK-NRFANRHFSA-N. The full InChI is InChI=1S/C26H16Cl2F4N10O/c27-18-6-8-20(40-13-33-36-38-40)22(23(18)30)15-3-7-19(41(43)12-15)21(9-14-1-4-17(29)5-2-14)39-11-16(10-34-39)24-25(28)42(26(31)32)37-35-24/h1-8,10-13,21,26H,9H2/t21-/m0/s1.

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

2-[(1S)-1-[4-[5-chloro-1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium has a molecular weight of 631.38 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[4-[5-chloro-1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 167421650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).