1-[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyrazole-3-carboxamide

C27H18ClF6N7O2 — CID 167422681

About 1-[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyrazole-3-carboxamide

1-[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyrazole-3-carboxamide (PubChem CID 167422681) has the molecular formula C27H18ClF6N7O2 and a molecular weight of 621.93 g/mol. Its IUPAC name is 1-[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyrazole-3-carboxamide
• PubChem CID: 167422681
• Molecular Formula: C27H18ClF6N7O2
• Molecular Weight: 621.93 g/mol
• Exact Mass: 621.11
• IUPAC Name: 1-[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyrazole-3-carboxamide
• SMILES: NC(=O)c1ccn(C[C@H](c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])n2cc(-c3ccnc(C(F)(F)F)c3)cn2)n1
• InChI: InChI=1S/C27H18ClF6N7O2/c28-18-3-2-17(25(30)31)23(24(18)29)15-1-4-20(41(43)12-15)21(13-39-8-6-19(38-39)26(35)42)40-11-16(10-37-40)14-5-7-36-22(9-14)27(32,33)34/h1-12,21,25H,13H2,(H2,35,42)/t21-/m1/s1
• InChIKey: ILPJMRMCOIYTDG-OAQYLSRUSA-N
• XLogP: 5.58
• TPSA: 118.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.93
LogP ≤ 5	5.58
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 1-[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyrazole-3-carboxamide (CID 167422681) is 1-[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyrazole-3-carboxamide.

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

The canonical SMILES for 1-[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyrazole-3-carboxamide is NC(=O)c1ccn(C[C@H](c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])n2cc(-c3ccnc(C(F)(F)F)c3)cn2)n1.

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

The InChIKey is ILPJMRMCOIYTDG-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H18ClF6N7O2/c28-18-3-2-17(25(30)31)23(24(18)29)15-1-4-20(41(43)12-15)21(13-39-8-6-19(38-39)26(35)42)40-11-16(10-37-40)14-5-7-36-22(9-14)27(32,33)34/h1-12,21,25H,13H2,(H2,35,42)/t21-/m1/s1.

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

1-[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyrazole-3-carboxamide has a molecular weight of 621.93 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 167422681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).