4-[1-[(1S)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]benzoic acid

C27H19Cl2F3N6O4 — CID 167421788

About 4-[1-[(1S)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]benzoic acid

4-[1-[(1S)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]benzoic acid (PubChem CID 167421788) has the molecular formula C27H19Cl2F3N6O4 and a molecular weight of 619.39 g/mol. Its IUPAC name is 4-[1-[(1S)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[(1S)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]benzoic acid
• PubChem CID: 167421788
• Molecular Formula: C27H19Cl2F3N6O4
• Molecular Weight: 619.39 g/mol
• Exact Mass: 618.08
• IUPAC Name: 4-[1-[(1S)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2cnn([C@@H](CCOC(F)F)c3ccc(-c4c(-n5cc(Cl)nn5)ccc(Cl)c4F)c[n+]3[O-])c2)cc1
• InChI: InChI=1S/C27H19Cl2F3N6O4/c28-19-6-8-22(37-14-23(29)34-35-37)24(25(19)30)17-5-7-21(38(41)13-17)20(9-10-42-27(31)32)36-12-18(11-33-36)15-1-3-16(4-2-15)26(39)40/h1-8,11-14,20,27H,9-10H2,(H,39,40)/t20-/m0/s1
• InChIKey: PVJAHCIAMHCGCV-FQEVSTJZSA-N
• XLogP: 5.79
• TPSA: 122.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.39
LogP ≤ 5	5.79
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-[(1S)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]benzoic acid?

The IUPAC name of 4-[1-[(1S)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]benzoic acid (CID 167421788) is 4-[1-[(1S)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]benzoic acid.

What is the SMILES notation for 4-[1-[(1S)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]benzoic acid?

The canonical SMILES for 4-[1-[(1S)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2cnn([C@@H](CCOC(F)F)c3ccc(-c4c(-n5cc(Cl)nn5)ccc(Cl)c4F)c[n+]3[O-])c2)cc1.

What is the InChIKey of 4-[1-[(1S)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]benzoic acid?

The InChIKey is PVJAHCIAMHCGCV-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H19Cl2F3N6O4/c28-19-6-8-22(37-14-23(29)34-35-37)24(25(19)30)17-5-7-21(38(41)13-17)20(9-10-42-27(31)32)36-12-18(11-33-36)15-1-3-16(4-2-15)26(39)40/h1-8,11-14,20,27H,9-10H2,(H,39,40)/t20-/m0/s1.

What are the key properties of 4-[1-[(1S)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]benzoic acid?

4-[1-[(1S)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]benzoic acid has a molecular weight of 619.39 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(1S)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(difluoromethoxy)propyl]pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 167421788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).