N-[(1S)-2-[4-(4-chloro-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C24H25ClFN5O3 — CID 164514331

IUPACN-[(1S)-2-[4-(4-chloro-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c[n+]([O-])ccc2Cl)c(F)c1)C1CCCCC1
InChIInChI=1S/C24H25ClFN5O3/c1-30-21(9-11-27-30)23(32)29-22(15-5-3-2-4-6-15)24(33)28-16-7-8-17(20(26)13-16)18-14-31(34)12-10-19(18)25/h7-15,22H,2-6H2,1H3,(H,28,33)(H,29,32)/t22-/m0/s1
InChIKeyVSNLIHBCBFFJNX-QFIPXVFZSA-N
MW485.95 g/mol
LogP3.83
Rot. Bonds6

About N-[(1S)-2-[4-(4-chloro-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-2-[4-(4-chloro-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 164514331) has the molecular formula C24H25ClFN5O3 and a molecular weight of 485.95 g/mol. Its IUPAC name is N-[(1S)-2-[4-(4-chloro-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-(4-chloro-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID164514331
Molecular FormulaC24H25ClFN5O3
Molecular Weight485.95 g/mol
Exact Mass485.16
IUPAC NameN-[(1S)-2-[4-(4-chloro-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c[n+]([O-])ccc2Cl)c(F)c1)C1CCCCC1
InChIInChI=1S/C24H25ClFN5O3/c1-30-21(9-11-27-30)23(32)29-22(15-5-3-2-4-6-15)24(33)28-16-7-8-17(20(26)13-16)18-14-31(34)12-10-19(18)25/h7-15,22H,2-6H2,1H3,(H,28,33)(H,29,32)/t22-/m0/s1
InChIKeyVSNLIHBCBFFJNX-QFIPXVFZSA-N
XLogP3.83
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-cyclohexyl-2-[3-fluoro-4-(4-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 170425401
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
N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 164514345
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
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
N-[(1S)-1-cyclohexyl-2-[4-(2,5-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 163275751
N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 163275691
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
N-[1-cycloheptyl-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 167148835
N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,4S)-4-fluorocycloheptyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 175963866
N-(3-chloro-4-fluorophenyl)-2-methylpyrazole-3-carboxamide
CID 6465834
N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 162362202

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-(4-chloro-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-[4-(4-chloro-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 164514331) is N-[(1S)-2-[4-(4-chloro-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-(4-chloro-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-(4-chloro-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c[n+]([O-])ccc2Cl)c(F)c1)C1CCCCC1.
What is the InChIKey of N-[(1S)-2-[4-(4-chloro-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is VSNLIHBCBFFJNX-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25ClFN5O3/c1-30-21(9-11-27-30)23(32)29-22(15-5-3-2-4-6-15)24(33)28-16-7-8-17(20(26)13-16)18-14-31(34)12-10-19(18)25/h7-15,22H,2-6H2,1H3,(H,28,33)(H,29,32)/t22-/m0/s1.
What are the key properties of N-[(1S)-2-[4-(4-chloro-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-2-[4-(4-chloro-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 485.95 g/mol, XLogP of 3.83, 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-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 164514331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).