N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C25H24ClF2N5O3 — CID 164514297

About N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 164514297) has the molecular formula C25H24ClF2N5O3 and a molecular weight of 515.95 g/mol. Its IUPAC name is N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 164514297
• Molecular Formula: C25H24ClF2N5O3
• Molecular Weight: 515.95 g/mol
• Exact Mass: 515.15
• IUPAC Name: N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• SMILES: Cc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3C[C@@H]4[C@H](C3)C4(F)F)cc2)c(Cl)cc[n+]1[O-]
• InChI: InChI=1S/C25H24ClF2N5O3/c1-13-21(19(26)8-10-33(13)36)14-3-5-16(6-4-14)30-24(35)22(15-11-17-18(12-15)25(17,27)28)31-23(34)20-7-9-29-32(20)2/h3-10,15,17-18,22H,11-12H2,1-2H3,(H,30,35)(H,31,34)/t15?,17-,18+,22-/m0/s1
• InChIKey: GOCUQXQHKAGPAF-QYJGGHQASA-N
• XLogP: 3.71
• 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	515.95
LogP ≤ 5	3.71
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)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 164514297) is N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3C[C@@H]4[C@H](C3)C4(F)F)cc2)c(Cl)cc[n+]1[O-].

What is the InChIKey of N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The InChIKey is GOCUQXQHKAGPAF-QYJGGHQASA-N. The full InChI is InChI=1S/C25H24ClF2N5O3/c1-13-21(19(26)8-10-33(13)36)14-3-5-16(6-4-14)30-24(35)22(15-11-17-18(12-15)25(17,27)28)31-23(34)20-7-9-29-32(20)2/h3-10,15,17-18,22H,11-12H2,1-2H3,(H,30,35)(H,31,34)/t15?,17-,18+,22-/m0/s1.

What are the key properties of N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 515.95 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 164514297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).