N-[(1S)-1-[(1S)-2,2-difluoro-5,5-dimethylcyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(1-hydroxypropan-2-yl)pyrazole-3-carboxamide

C28H36F2N6O3 — CID 156779463

IUPACN-[(1S)-1-[(1S)-2,2-difluoro-5,5-dimethylcyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(1-hydroxypropan-2-yl)pyrazole-3-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)CO)[C@@H]2CC(C)(C)CCC2(F)F)cc1
InChIInChI=1S/C28H36F2N6O3/c1-16(15-37)36-22(10-13-31-36)25(38)33-24(21-14-27(4,5)11-12-28(21,29)30)26(39)32-20-8-6-19(7-9-20)23-17(2)34-35-18(23)3/h6-10,13,16,21,24,37H,11-12,14-15H2,1-5H3,(H,32,39)(H,33,38)(H,34,35)/t16?,21-,24-/m0/s1
InChIKeyJMPMELFSUOGGTE-RKQIGTKYSA-N
MW542.63 g/mol
LogP4.64
Rot. Bonds8

About N-[(1S)-1-[(1S)-2,2-difluoro-5,5-dimethylcyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(1-hydroxypropan-2-yl)pyrazole-3-carboxamide

N-[(1S)-1-[(1S)-2,2-difluoro-5,5-dimethylcyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(1-hydroxypropan-2-yl)pyrazole-3-carboxamide (PubChem CID 156779463) has the molecular formula C28H36F2N6O3 and a molecular weight of 542.63 g/mol. Its IUPAC name is N-[(1S)-1-[(1S)-2,2-difluoro-5,5-dimethylcyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(1-hydroxypropan-2-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S)-2,2-difluoro-5,5-dimethylcyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(1-hydroxypropan-2-yl)pyrazole-3-carboxamide
PubChem CID156779463
Molecular FormulaC28H36F2N6O3
Molecular Weight542.63 g/mol
Exact Mass542.28
IUPAC NameN-[(1S)-1-[(1S)-2,2-difluoro-5,5-dimethylcyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(1-hydroxypropan-2-yl)pyrazole-3-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)CO)[C@@H]2CC(C)(C)CCC2(F)F)cc1
InChIInChI=1S/C28H36F2N6O3/c1-16(15-37)36-22(10-13-31-36)25(38)33-24(21-14-27(4,5)11-12-28(21,29)30)26(39)32-20-8-6-19(7-9-20)23-17(2)34-35-18(23)3/h6-10,13,16,21,24,37H,11-12,14-15H2,1-5H3,(H,32,39)(H,33,38)(H,34,35)/t16?,21-,24-/m0/s1
InChIKeyJMPMELFSUOGGTE-RKQIGTKYSA-N
XLogP4.64
TPSA124.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-[(1S)-2,2-difluoro-5,5-dimethylcyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(1-hydroxypropan-2-yl)pyrazole-3-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-[(1S)-2,2-difluoro-5,5-dimethylcyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 156779271
N-[(1S)-1-[(7S)-6,6-difluorospiro[2.5]octan-7-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 156779434
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-[(1S)-3,3-difluorocyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 156779252
2-but-3-en-2-yl-N-[1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide
CID 176668391
N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-cyclopropylpyrazole-3-carboxamide
CID 156779285
N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(2-hydroxypropyl)pyrazole-3-carboxamide
CID 156779255
N-[(2S)-3-cyclobutyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxobutan-2-yl]-2-methylpyrazole-3-carboxamide
CID 156779265
N-[(1S)-1-cycloheptyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-[3-(2-methoxyethoxy)propyl]pyrazole-3-carboxamide
CID 177146963
N-[(2S)-3-cyclohexyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopentan-2-yl]-2-methylpyrazole-3-carboxamide
CID 156779274
N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrazole-3-carboxamide
CID 156779197
N-[1-cyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxo-1-phenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 154944185

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S)-2,2-difluoro-5,5-dimethylcyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(1-hydroxypropan-2-yl)pyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-[(1S)-2,2-difluoro-5,5-dimethylcyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(1-hydroxypropan-2-yl)pyrazole-3-carboxamide (CID 156779463) is N-[(1S)-1-[(1S)-2,2-difluoro-5,5-dimethylcyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(1-hydroxypropan-2-yl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[(1S)-2,2-difluoro-5,5-dimethylcyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(1-hydroxypropan-2-yl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[(1S)-2,2-difluoro-5,5-dimethylcyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(1-hydroxypropan-2-yl)pyrazole-3-carboxamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)CO)[C@@H]2CC(C)(C)CCC2(F)F)cc1.
What is the InChIKey of N-[(1S)-1-[(1S)-2,2-difluoro-5,5-dimethylcyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(1-hydroxypropan-2-yl)pyrazole-3-carboxamide?
The InChIKey is JMPMELFSUOGGTE-RKQIGTKYSA-N. The full InChI is InChI=1S/C28H36F2N6O3/c1-16(15-37)36-22(10-13-31-36)25(38)33-24(21-14-27(4,5)11-12-28(21,29)30)26(39)32-20-8-6-19(7-9-20)23-17(2)34-35-18(23)3/h6-10,13,16,21,24,37H,11-12,14-15H2,1-5H3,(H,32,39)(H,33,38)(H,34,35)/t16?,21-,24-/m0/s1.
What are the key properties of N-[(1S)-1-[(1S)-2,2-difluoro-5,5-dimethylcyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(1-hydroxypropan-2-yl)pyrazole-3-carboxamide?
N-[(1S)-1-[(1S)-2,2-difluoro-5,5-dimethylcyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(1-hydroxypropan-2-yl)pyrazole-3-carboxamide has a molecular weight of 542.63 g/mol, XLogP of 4.64, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S)-2,2-difluoro-5,5-dimethylcyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(1-hydroxypropan-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 156779463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).