4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one

C25H31F4N5O — CID 160945827

IUPAC4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one
SMILES[H]/N=C(\c1cnn(CC(F)(F)F)c1)c1ccc(C(C(C)=O)=C(C)N)cc1NCC1CCC(C)(F)CC1
InChIInChI=1S/C25H31F4N5O/c1-15(30)22(16(2)35)18-4-5-20(23(31)19-12-33-34(13-19)14-25(27,28)29)21(10-18)32-11-17-6-8-24(3,26)9-7-17/h4-5,10,12-13,17,31-32H,6-9,11,14,30H2,1-3H3/b22-15?,31-23+
InChIKeyQMUISVICKLFGGC-TUQBPQOQSA-N
MW493.55 g/mol
LogP5.47
Rot. Bonds8

About 4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one

4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one (PubChem CID 160945827) has the molecular formula C25H31F4N5O and a molecular weight of 493.55 g/mol. Its IUPAC name is 4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one.

Molecular Properties

Compound Name4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one
PubChem CID160945827
Molecular FormulaC25H31F4N5O
Molecular Weight493.55 g/mol
Exact Mass493.25
IUPAC Name4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one
SMILES[H]/N=C(\c1cnn(CC(F)(F)F)c1)c1ccc(C(C(C)=O)=C(C)N)cc1NCC1CCC(C)(F)CC1
InChIInChI=1S/C25H31F4N5O/c1-15(30)22(16(2)35)18-4-5-20(23(31)19-12-33-34(13-19)14-25(27,28)29)21(10-18)32-11-17-6-8-24(3,26)9-7-17/h4-5,10,12-13,17,31-32H,6-9,11,14,30H2,1-3H3/b22-15?,31-23+
InChIKeyQMUISVICKLFGGC-TUQBPQOQSA-N
XLogP5.47
TPSA96.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one;2-[1-(2,2-difluoropropyl)pyrazole-4-carboximidoyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[phenyl(pyridin-2-yl)methyl]aniline;5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1-methylpyrazole-4-carboximidoyl)-N-[phenyl(pyridin-2-yl)methyl]aniline;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)indazol-6-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoate
CID 160945825
1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidamide;hydrochloride
CID 75422064
lithium 1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate
CID 171808216
1-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]ethanone
CID 84659607
4-amino-3-[(4-ethylcyclohexyl)methylamino]benzoic acid
CID 82784863
1-[3-methyl-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]ethanone
CID 172877584
4-amino-3-(cyclohexylmethylamino)benzoic acid
CID 82785208
2-(cyclopropylmethylamino)-4-N-[(1S,5R)-8-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide
CID 67402493
N-prop-2-ynyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]pyridine-3-carboxamide
CID 133486904
N-[[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 120712002
3-amino-4-(oxan-4-ylmethylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide
CID 86612462
N-[(1-phenylcyclopentyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 119044290

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one?
The IUPAC name of 4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one (CID 160945827) is 4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one.
What is the SMILES notation for 4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one?
The canonical SMILES for 4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one is [H]/N=C(\c1cnn(CC(F)(F)F)c1)c1ccc(C(C(C)=O)=C(C)N)cc1NCC1CCC(C)(F)CC1.
What is the InChIKey of 4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one?
The InChIKey is QMUISVICKLFGGC-TUQBPQOQSA-N. The full InChI is InChI=1S/C25H31F4N5O/c1-15(30)22(16(2)35)18-4-5-20(23(31)19-12-33-34(13-19)14-25(27,28)29)21(10-18)32-11-17-6-8-24(3,26)9-7-17/h4-5,10,12-13,17,31-32H,6-9,11,14,30H2,1-3H3/b22-15?,31-23+.
What are the key properties of 4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one?
4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one has a molecular weight of 493.55 g/mol, XLogP of 5.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[3-[(4-fluoro-4-methylcyclohexyl)methylamino]-4-[1-(2,2,2-trifluoroethyl)pyrazole-4-carboximidoyl]phenyl]pent-3-en-2-one is sourced from PubChem (CID 160945827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).