5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-5-fluorotriazol-4-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium

C22H15ClF6N10O2 — CID 167422299

About 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-5-fluorotriazol-4-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-5-fluorotriazol-4-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium (PubChem CID 167422299) has the molecular formula C22H15ClF6N10O2 and a molecular weight of 600.87 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-5-fluorotriazol-4-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium.

Molecular Properties

• Compound Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-5-fluorotriazol-4-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium
• PubChem CID: 167422299
• Molecular Formula: C22H15ClF6N10O2
• Molecular Weight: 600.87 g/mol
• Exact Mass: 600.10
• IUPAC Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-5-fluorotriazol-4-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium
• SMILES: [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@@H](CCOC(F)F)n1cc(-c2nn(C(F)F)nc2F)cn1
• InChI: InChI=1S/C22H15ClF6N10O2/c23-13-2-4-16(37-10-30-34-35-37)17(18(13)24)11-1-3-15(38(40)9-11)14(5-6-41-22(28)29)36-8-12(7-31-36)19-20(25)33-39(32-19)21(26)27/h1-4,7-10,14,21-22H,5-6H2/t14-/m1/s1
• InChIKey: WTBFFKJNWDPRAC-CQSZACIVSA-N
• XLogP: 3.96
• TPSA: 128.30 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.87
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-[(1R)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-5-fluorotriazol-4-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium?

The IUPAC name of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-5-fluorotriazol-4-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium (CID 167422299) is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-5-fluorotriazol-4-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium.

What is the SMILES notation for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-5-fluorotriazol-4-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium?

The canonical SMILES for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-5-fluorotriazol-4-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium is [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@@H](CCOC(F)F)n1cc(-c2nn(C(F)F)nc2F)cn1.

What is the InChIKey of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-5-fluorotriazol-4-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium?

The InChIKey is WTBFFKJNWDPRAC-CQSZACIVSA-N. The full InChI is InChI=1S/C22H15ClF6N10O2/c23-13-2-4-16(37-10-30-34-35-37)17(18(13)24)11-1-3-15(38(40)9-11)14(5-6-41-22(28)29)36-8-12(7-31-36)19-20(25)33-39(32-19)21(26)27/h1-4,7-10,14,21-22H,5-6H2/t14-/m1/s1.

What are the key properties of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-5-fluorotriazol-4-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium?

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-5-fluorotriazol-4-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium has a molecular weight of 600.87 g/mol, XLogP of 3.96, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-5-fluorotriazol-4-yl]pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 167422299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).