N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C25H25ClFN5O3 — CID 170425323

About N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 170425323) has the molecular formula C25H25ClFN5O3 and a molecular weight of 497.96 g/mol. Its IUPAC name is N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 170425323
• Molecular Formula: C25H25ClFN5O3
• Molecular Weight: 497.96 g/mol
• Exact Mass: 497.16
• IUPAC Name: N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• SMILES: Cc1c(-c2ccc(NC(=O)C(NC(=O)c3ccnn3C)C3C[C@@H]4C[C@@H]4C3)cc2F)c(Cl)cc[n+]1[O-]
• InChI: InChI=1S/C25H25ClFN5O3/c1-13-22(19(26)6-8-32(13)35)18-4-3-17(12-20(18)27)29-25(34)23(16-10-14-9-15(14)11-16)30-24(33)21-5-7-28-31(21)2/h3-8,12,14-16,23H,9-11H2,1-2H3,(H,29,34)(H,30,33)/t14-,15+,16?,23?
• InChIKey: UOYSUPUIANJBGA-ZVELNNMJSA-N
• XLogP: 3.60
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.96
LogP ≤ 5	3.60
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-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 170425323) is N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1c(-c2ccc(NC(=O)C(NC(=O)c3ccnn3C)C3C[C@@H]4C[C@@H]4C3)cc2F)c(Cl)cc[n+]1[O-].

What is the InChIKey of N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The InChIKey is UOYSUPUIANJBGA-ZVELNNMJSA-N. The full InChI is InChI=1S/C25H25ClFN5O3/c1-13-22(19(26)6-8-32(13)35)18-4-3-17(12-20(18)27)29-25(34)23(16-10-14-9-15(14)11-16)30-24(33)21-5-7-28-31(21)2/h3-8,12,14-16,23H,9-11H2,1-2H3,(H,29,34)(H,30,33)/t14-,15+,16?,23?.

What are the key properties of N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 497.96 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 170425323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).