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

C25H28FN5O3 — CID 170425401

IUPACN-[1-cyclohexyl-2-[3-fluoro-4-(4-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1cc[n+]([O-])cc1-c1ccc(NC(=O)C(NC(=O)c2ccnn2C)C2CCCCC2)cc1F
InChIInChI=1S/C25H28FN5O3/c1-16-11-13-31(34)15-20(16)19-9-8-18(14-21(19)26)28-25(33)23(17-6-4-3-5-7-17)29-24(32)22-10-12-27-30(22)2/h8-15,17,23H,3-7H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyXMNZRDOSXVNJQK-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.49
Rot. Bonds6

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

N-[1-cyclohexyl-2-[3-fluoro-4-(4-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 170425401) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-[3-fluoro-4-(4-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-2-[3-fluoro-4-(4-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID170425401
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC NameN-[1-cyclohexyl-2-[3-fluoro-4-(4-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1cc[n+]([O-])cc1-c1ccc(NC(=O)C(NC(=O)c2ccnn2C)C2CCCCC2)cc1F
InChIInChI=1S/C25H28FN5O3/c1-16-11-13-31(34)15-20(16)19-9-8-18(14-21(19)26)28-25(33)23(17-6-4-3-5-7-17)29-24(32)22-10-12-27-30(22)2/h8-15,17,23H,3-7H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyXMNZRDOSXVNJQK-UHFFFAOYSA-N
XLogP3.49
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.49
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-[(1S)-2-[4-(4-chloro-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 164514331
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)-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-(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)-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-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 163275793
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)-2-fluoroanilino]-1-[(4S)-4-fluorocycloheptyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 164514422
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
N-[(1S)-1-cyclopentyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 164514278

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-[3-fluoro-4-(4-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[1-cyclohexyl-2-[3-fluoro-4-(4-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 170425401) is N-[1-cyclohexyl-2-[3-fluoro-4-(4-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-cyclohexyl-2-[3-fluoro-4-(4-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-cyclohexyl-2-[3-fluoro-4-(4-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1cc[n+]([O-])cc1-c1ccc(NC(=O)C(NC(=O)c2ccnn2C)C2CCCCC2)cc1F.
What is the InChIKey of N-[1-cyclohexyl-2-[3-fluoro-4-(4-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is XMNZRDOSXVNJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-16-11-13-31(34)15-20(16)19-9-8-18(14-21(19)26)28-25(33)23(17-6-4-3-5-7-17)29-24(32)22-10-12-27-30(22)2/h8-15,17,23H,3-7H2,1-2H3,(H,28,33)(H,29,32).
What are the key properties of N-[1-cyclohexyl-2-[3-fluoro-4-(4-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[1-cyclohexyl-2-[3-fluoro-4-(4-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-[1-cyclohexyl-2-[3-fluoro-4-(4-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 170425401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).