5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-(2-methylcyclopropyl)ethyl]-1-oxidopyridin-1-ium

C24H21ClF2N10O — CID 167421925

About 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-(2-methylcyclopropyl)ethyl]-1-oxidopyridin-1-ium

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-(2-methylcyclopropyl)ethyl]-1-oxidopyridin-1-ium (PubChem CID 167421925) has the molecular formula C24H21ClF2N10O and a molecular weight of 538.95 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-(2-methylcyclopropyl)ethyl]-1-oxidopyridin-1-ium.

Molecular Properties

• Compound Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-(2-methylcyclopropyl)ethyl]-1-oxidopyridin-1-ium
• PubChem CID: 167421925
• Molecular Formula: C24H21ClF2N10O
• Molecular Weight: 538.95 g/mol
• Exact Mass: 538.16
• IUPAC Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-(2-methylcyclopropyl)ethyl]-1-oxidopyridin-1-ium
• SMILES: CC1CC1C[C@H](c1ccc(-c2c(-n3cnnn3)ccc(Cl)c2F)c[n+]1[O-])n1cc(-c2c(F)nnn2C)cn1
• InChI: InChI=1S/C24H21ClF2N10O/c1-13-7-15(13)8-20(35-10-16(9-29-35)23-24(27)30-32-34(23)2)18-5-3-14(11-37(18)38)21-19(36-12-28-31-33-36)6-4-17(25)22(21)26/h3-6,9-13,15,20H,7-8H2,1-2H3/t13?,15?,20-/m1/s1
• InChIKey: NNWRRLJXVZBENB-ZNQCYWAISA-N
• XLogP: 3.52
• TPSA: 119.07 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.95
LogP ≤ 5	3.52
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-[(1R)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-(2-methylcyclopropyl)ethyl]-1-oxidopyridin-1-ium?

The IUPAC name of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-(2-methylcyclopropyl)ethyl]-1-oxidopyridin-1-ium (CID 167421925) is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-(2-methylcyclopropyl)ethyl]-1-oxidopyridin-1-ium.

What is the SMILES notation for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-(2-methylcyclopropyl)ethyl]-1-oxidopyridin-1-ium?

The canonical SMILES for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-(2-methylcyclopropyl)ethyl]-1-oxidopyridin-1-ium is CC1CC1C[C@H](c1ccc(-c2c(-n3cnnn3)ccc(Cl)c2F)c[n+]1[O-])n1cc(-c2c(F)nnn2C)cn1.

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

The InChIKey is NNWRRLJXVZBENB-ZNQCYWAISA-N. The full InChI is InChI=1S/C24H21ClF2N10O/c1-13-7-15(13)8-20(35-10-16(9-29-35)23-24(27)30-32-34(23)2)18-5-3-14(11-37(18)38)21-19(36-12-28-31-33-36)6-4-17(25)22(21)26/h3-6,9-13,15,20H,7-8H2,1-2H3/t13?,15?,20-/m1/s1.

What are the key properties of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-(2-methylcyclopropyl)ethyl]-1-oxidopyridin-1-ium?

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-(2-methylcyclopropyl)ethyl]-1-oxidopyridin-1-ium has a molecular weight of 538.95 g/mol, XLogP of 3.52, 7 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-[(1R)-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]-2-(2-methylcyclopropyl)ethyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 167421925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).