4-[1-[(1R)-1-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-fluorobenzamide

C28H19ClF6N6O3 — CID 167421614

About 4-[1-[(1R)-1-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-fluorobenzamide

4-[1-[(1R)-1-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-fluorobenzamide (PubChem CID 167421614) has the molecular formula C28H19ClF6N6O3 and a molecular weight of 636.94 g/mol. Its IUPAC name is 4-[1-[(1R)-1-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[1-[(1R)-1-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-fluorobenzamide
• PubChem CID: 167421614
• Molecular Formula: C28H19ClF6N6O3
• Molecular Weight: 636.94 g/mol
• Exact Mass: 636.11
• IUPAC Name: 4-[1-[(1R)-1-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-fluorobenzamide
• SMILES: NC(=O)c1ccc(-c2cnn([C@H](Cc3ccn(C(F)F)n3)c3ccc(-c4c(OC(F)F)ccc(Cl)c4F)c[n+]3[O-])c2)cc1F
• InChI: InChI=1S/C28H19ClF6N6O3/c29-19-4-6-23(44-28(34)35)24(25(19)31)15-2-5-21(41(43)13-15)22(10-17-7-8-39(38-17)27(32)33)40-12-16(11-37-40)14-1-3-18(26(36)42)20(30)9-14/h1-9,11-13,22,27-28H,10H2,(H2,36,42)/t22-/m1/s1
• InChIKey: QYPPSESHILSLTP-JOCHJYFZSA-N
• XLogP: 5.91
• TPSA: 114.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.94
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-fluorobenzamide?

The IUPAC name of 4-[1-[(1R)-1-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-fluorobenzamide (CID 167421614) is 4-[1-[(1R)-1-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-fluorobenzamide.

What is the SMILES notation for 4-[1-[(1R)-1-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-fluorobenzamide?

The canonical SMILES for 4-[1-[(1R)-1-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-fluorobenzamide is NC(=O)c1ccc(-c2cnn([C@H](Cc3ccn(C(F)F)n3)c3ccc(-c4c(OC(F)F)ccc(Cl)c4F)c[n+]3[O-])c2)cc1F.

What is the InChIKey of 4-[1-[(1R)-1-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-fluorobenzamide?

The InChIKey is QYPPSESHILSLTP-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H19ClF6N6O3/c29-19-4-6-23(44-28(34)35)24(25(19)31)15-2-5-21(41(43)13-15)22(10-17-7-8-39(38-17)27(32)33)40-12-16(11-37-40)14-1-3-18(26(36)42)20(30)9-14/h1-9,11-13,22,27-28H,10H2,(H2,36,42)/t22-/m1/s1.

What are the key properties of 4-[1-[(1R)-1-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-fluorobenzamide?

4-[1-[(1R)-1-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-fluorobenzamide has a molecular weight of 636.94 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(1R)-1-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-fluorobenzamide is sourced from PubChem (CID 167421614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).