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

C22H18ClF3N10O2 — CID 167422973

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

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[2-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-3-methoxypropyl]-1-oxidopyridin-1-ium (PubChem CID 167422973) has the molecular formula C22H18ClF3N10O2 and a molecular weight of 546.90 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[2-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-3-methoxypropyl]-1-oxidopyridin-1-ium.

Molecular Properties

• Compound Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[2-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-3-methoxypropyl]-1-oxidopyridin-1-ium
• PubChem CID: 167422973
• Molecular Formula: C22H18ClF3N10O2
• Molecular Weight: 546.90 g/mol
• Exact Mass: 546.13
• IUPAC Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[2-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-3-methoxypropyl]-1-oxidopyridin-1-ium
• SMILES: COCC[C@@H](c1ccc(-c2c(-n3cnnn3)ccc(Cl)c2F)c[n+]1[O-])n1cc(-c2cnn(C(F)F)n2)cn1
• InChI: InChI=1S/C22H18ClF3N10O2/c1-38-7-6-17(33-10-14(8-28-33)16-9-29-36(30-16)22(25)26)18-4-2-13(11-35(18)37)20-19(34-12-27-31-32-34)5-3-15(23)21(20)24/h2-5,8-12,17,22H,6-7H2,1H3/t17-/m0/s1
• InChIKey: HFIABULKZBZFMX-KRWDZBQOSA-N
• XLogP: 3.23
• TPSA: 128.30 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.90
LogP ≤ 5	3.23
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-[(1S)-1-[4-[2-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-3-methoxypropyl]-1-oxidopyridin-1-ium?

The IUPAC name of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[2-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-3-methoxypropyl]-1-oxidopyridin-1-ium (CID 167422973) is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[2-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-3-methoxypropyl]-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)triazol-4-yl]pyrazol-1-yl]-3-methoxypropyl]-1-oxidopyridin-1-ium?

The canonical SMILES for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[2-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-3-methoxypropyl]-1-oxidopyridin-1-ium is COCC[C@@H](c1ccc(-c2c(-n3cnnn3)ccc(Cl)c2F)c[n+]1[O-])n1cc(-c2cnn(C(F)F)n2)cn1.

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

The InChIKey is HFIABULKZBZFMX-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H18ClF3N10O2/c1-38-7-6-17(33-10-14(8-28-33)16-9-29-36(30-16)22(25)26)18-4-2-13(11-35(18)37)20-19(34-12-27-31-32-34)5-3-15(23)21(20)24/h2-5,8-12,17,22H,6-7H2,1H3/t17-/m0/s1.

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

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-1-[4-[2-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-3-methoxypropyl]-1-oxidopyridin-1-ium has a molecular weight of 546.90 g/mol, XLogP of 3.23, 9 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-[(1S)-1-[4-[2-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-3-methoxypropyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 167422973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).