N-[2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C26H28FN5O2 — CID 175462759

IUPACN-[2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1ccnc(C)c1-c1ccc(NC(=O)C(NC(=O)c2ccnn2C)[C@H]2CC=C(F)CC2)cc1
InChIInChI=1S/C26H28FN5O2/c1-16-12-14-28-17(2)23(16)18-6-10-21(11-7-18)30-26(34)24(19-4-8-20(27)9-5-19)31-25(33)22-13-15-29-32(22)3/h6-8,10-15,19,24H,4-5,9H2,1-3H3,(H,30,34)(H,31,33)/t19-,24?/m0/s1
InChIKeyHVKPZYNFJASKKA-XGLRFROISA-N
MW461.54 g/mol
LogP4.49
Rot. Bonds6

About N-[2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 175462759) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID175462759
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC NameN-[2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1ccnc(C)c1-c1ccc(NC(=O)C(NC(=O)c2ccnn2C)[C@H]2CC=C(F)CC2)cc1
InChIInChI=1S/C26H28FN5O2/c1-16-12-14-28-17(2)23(16)18-6-10-21(11-7-18)30-26(34)24(19-4-8-20(27)9-5-19)31-25(33)22-13-15-29-32(22)3/h6-8,10-15,19,24H,4-5,9H2,1-3H3,(H,30,34)(H,31,33)/t19-,24?/m0/s1
InChIKeyHVKPZYNFJASKKA-XGLRFROISA-N
XLogP4.49
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(4,4-difluorocyclohexyl)-2-[4-(2,5-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 170425307
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
(2S)-2-amino-2-cyclopentyl-N-[4-(2,4-dimethyl-3-pyridinyl)phenyl]acetamide
CID 175462730
N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 156779252
N-[(1S)-2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 162362434
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-[1-cycloheptyl-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 167148835
N-[1-cyclohexyl-2-[4-[3-(1-hydroxyethyl)-5-methyl-1H-pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 175152370
N-[(1S)-1-(2,2-dimethylcyclopropyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 156779419
N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 170425392
N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 170425432

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 175462759) is N-[2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1ccnc(C)c1-c1ccc(NC(=O)C(NC(=O)c2ccnn2C)[C@H]2CC=C(F)CC2)cc1.
What is the InChIKey of N-[2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is HVKPZYNFJASKKA-XGLRFROISA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-16-12-14-28-17(2)23(16)18-6-10-21(11-7-18)30-26(34)24(19-4-8-20(27)9-5-19)31-25(33)22-13-15-29-32(22)3/h6-8,10-15,19,24H,4-5,9H2,1-3H3,(H,30,34)(H,31,33)/t19-,24?/m0/s1.
What are the key properties of N-[2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 175462759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).