N-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C25H26ClF2N5O3 — CID 170425286

About N-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 170425286) has the molecular formula C25H26ClF2N5O3 and a molecular weight of 517.96 g/mol. Its IUPAC name is N-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 170425286
• Molecular Formula: C25H26ClF2N5O3
• Molecular Weight: 517.96 g/mol
• Exact Mass: 517.17
• IUPAC Name: N-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• SMILES: Cc1c(-c2cc(F)c(NC(=O)C(NC(=O)c3ccnn3C)C3CCCCC3)cc2F)c(Cl)cc[n+]1[O-]
• InChI: InChI=1S/C25H26ClF2N5O3/c1-14-22(17(26)9-11-33(14)36)16-12-19(28)20(13-18(16)27)30-25(35)23(15-6-4-3-5-7-15)31-24(34)21-8-10-29-32(21)2/h8-13,15,23H,3-7H2,1-2H3,(H,30,35)(H,31,34)
• InChIKey: YHZSUHWVOWONNN-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.96
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 N-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 170425286) is N-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1c(-c2cc(F)c(NC(=O)C(NC(=O)c3ccnn3C)C3CCCCC3)cc2F)c(Cl)cc[n+]1[O-].

What is the InChIKey of N-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The InChIKey is YHZSUHWVOWONNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N5O3/c1-14-22(17(26)9-11-33(14)36)16-12-19(28)20(13-18(16)27)30-25(35)23(15-6-4-3-5-7-15)31-24(34)21-8-10-29-32(21)2/h8-13,15,23H,3-7H2,1-2H3,(H,30,35)(H,31,34).

What are the key properties of N-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

N-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 517.96 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 170425286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).