N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,5-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C26H29F2N5O2 — CID 170425307

IUPACN-[1-(4,4-difluorocyclohexyl)-2-[4-(2,5-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1cnc(C)c(-c2ccc(NC(=O)C(NC(=O)c3ccnn3C)C3CCC(F)(F)CC3)cc2)c1
InChIInChI=1S/C26H29F2N5O2/c1-16-14-21(17(2)29-15-16)18-4-6-20(7-5-18)31-25(35)23(19-8-11-26(27,28)12-9-19)32-24(34)22-10-13-30-33(22)3/h4-7,10,13-15,19,23H,8-9,11-12H2,1-3H3,(H,31,35)(H,32,34)
InChIKeyNQSDIESGHNTCLT-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.66
Rot. Bonds6

About N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,5-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,5-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 170425307) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,5-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4,4-difluorocyclohexyl)-2-[4-(2,5-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID170425307
Molecular FormulaC26H29F2N5O2
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC NameN-[1-(4,4-difluorocyclohexyl)-2-[4-(2,5-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1cnc(C)c(-c2ccc(NC(=O)C(NC(=O)c3ccnn3C)C3CCC(F)(F)CC3)cc2)c1
InChIInChI=1S/C26H29F2N5O2/c1-16-14-21(17(2)29-15-16)18-4-6-20(7-5-18)31-25(35)23(19-8-11-26(27,28)12-9-19)32-24(34)22-10-13-30-33(22)3/h4-7,10,13-15,19,23H,8-9,11-12H2,1-3H3,(H,31,35)(H,32,34)
InChIKeyNQSDIESGHNTCLT-UHFFFAOYSA-N
XLogP4.66
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(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-[2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 175462759
N-[2-[4-(5-chloro-2-methyl-3-pyridinyl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-(methoxymethyl)-1,2-oxazole-4-carboxamide
CID 170425482
(2R)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154618444
N-[(1R)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 164514385
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)-2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 162362434
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-[(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-[1-(4,4-difluorocyclohexyl)-2-[4-(2,5-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,5-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 170425307) is N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,5-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,5-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,5-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1cnc(C)c(-c2ccc(NC(=O)C(NC(=O)c3ccnn3C)C3CCC(F)(F)CC3)cc2)c1.
What is the InChIKey of N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,5-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is NQSDIESGHNTCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c1-16-14-21(17(2)29-15-16)18-4-6-20(7-5-18)31-25(35)23(19-8-11-26(27,28)12-9-19)32-24(34)22-10-13-30-33(22)3/h4-7,10,13-15,19,23H,8-9,11-12H2,1-3H3,(H,31,35)(H,32,34).
What are the key properties of N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,5-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,5-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,5-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 170425307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).