N-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C25H28FN5O3 — CID 164514321

About N-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 164514321) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 164514321
• Molecular Formula: C25H28FN5O3
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.22
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• SMILES: Cc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3CCCCC3)cc2F)ccc[n+]1[O-]
• InChI: InChI=1S/C25H28FN5O3/c1-16-19(9-6-14-31(16)34)20-11-10-18(15-21(20)26)28-25(33)23(17-7-4-3-5-8-17)29-24(32)22-12-13-27-30(22)2/h6,9-15,17,23H,3-5,7-8H2,1-2H3,(H,28,33)(H,29,32)/t23-/m0/s1
• InChIKey: ZIRNTVPJDHNYDI-QHCPKHFHSA-N
• XLogP: 3.49
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	3.49
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-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 164514321) is N-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3CCCCC3)cc2F)ccc[n+]1[O-].

What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The InChIKey is ZIRNTVPJDHNYDI-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-16-19(9-6-14-31(16)34)20-11-10-18(15-21(20)26)28-25(33)23(17-7-4-3-5-8-17)29-24(32)22-12-13-27-30(22)2/h6,9-15,17,23H,3-5,7-8H2,1-2H3,(H,28,33)(H,29,32)/t23-/m0/s1.

What are the key properties of N-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

N-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 164514321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).