4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]propyl]pyrazol-4-yl]-2-fluorobenzamide

C28H21ClF5N7O3 — CID 167423011

About 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]propyl]pyrazol-4-yl]-2-fluorobenzamide

4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]propyl]pyrazol-4-yl]-2-fluorobenzamide (PubChem CID 167423011) has the molecular formula C28H21ClF5N7O3 and a molecular weight of 633.97 g/mol. Its IUPAC name is 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]propyl]pyrazol-4-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]propyl]pyrazol-4-yl]-2-fluorobenzamide
• PubChem CID: 167423011
• Molecular Formula: C28H21ClF5N7O3
• Molecular Weight: 633.97 g/mol
• Exact Mass: 633.13
• IUPAC Name: 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]propyl]pyrazol-4-yl]-2-fluorobenzamide
• SMILES: CC[C@H](c1cc(OC)c(-c2c(-n3cc(C(F)(F)F)nn3)ccc(Cl)c2F)c[n+]1[O-])n1cc(-c2ccc(C(N)=O)c(F)c2)cn1
• InChI: InChI=1S/C28H21ClF5N7O3/c1-3-20(39-11-15(10-36-39)14-4-5-16(27(35)42)19(30)8-14)22-9-23(44-2)17(12-41(22)43)25-21(7-6-18(29)26(25)31)40-13-24(37-38-40)28(32,33)34/h4-13,20H,3H2,1-2H3,(H2,35,42)/t20-/m1/s1
• InChIKey: GMYXYGQYJODBIE-HXUWFJFHSA-N
• XLogP: 5.49
• TPSA: 127.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.97
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]propyl]pyrazol-4-yl]-2-fluorobenzamide?

The IUPAC name of 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]propyl]pyrazol-4-yl]-2-fluorobenzamide (CID 167423011) is 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]propyl]pyrazol-4-yl]-2-fluorobenzamide.

What is the SMILES notation for 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]propyl]pyrazol-4-yl]-2-fluorobenzamide?

The canonical SMILES for 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]propyl]pyrazol-4-yl]-2-fluorobenzamide is CC[C@H](c1cc(OC)c(-c2c(-n3cc(C(F)(F)F)nn3)ccc(Cl)c2F)c[n+]1[O-])n1cc(-c2ccc(C(N)=O)c(F)c2)cn1.

What is the InChIKey of 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]propyl]pyrazol-4-yl]-2-fluorobenzamide?

The InChIKey is GMYXYGQYJODBIE-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H21ClF5N7O3/c1-3-20(39-11-15(10-36-39)14-4-5-16(27(35)42)19(30)8-14)22-9-23(44-2)17(12-41(22)43)25-21(7-6-18(29)26(25)31)40-13-24(37-38-40)28(32,33)34/h4-13,20H,3H2,1-2H3,(H2,35,42)/t20-/m1/s1.

What are the key properties of 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]propyl]pyrazol-4-yl]-2-fluorobenzamide?

4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]propyl]pyrazol-4-yl]-2-fluorobenzamide has a molecular weight of 633.97 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]propyl]pyrazol-4-yl]-2-fluorobenzamide is sourced from PubChem (CID 167423011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).