(3S)-1-(5-methyl-2-pyridinyl)-4-pyrazol-1-yl-3-[4-(trifluoromethyl)imidazol-1-yl]butan-2-one

C17H16F3N5O — CID 58437083

IUPAC(3S)-1-(5-methyl-2-pyridinyl)-4-pyrazol-1-yl-3-[4-(trifluoromethyl)imidazol-1-yl]butan-2-one
SMILESCc1ccc(CC(=O)[C@H](Cn2cccn2)n2cnc(C(F)(F)F)c2)nc1
InChIInChI=1S/C17H16F3N5O/c1-12-3-4-13(21-8-12)7-15(26)14(9-25-6-2-5-23-25)24-10-16(22-11-24)17(18,19)20/h2-6,8,10-11,14H,7,9H2,1H3/t14-/m0/s1
InChIKeyBIQBERPXSQZSTQ-AWEZNQCLSA-N
MW363.34 g/mol
LogP2.85
Rot. Bonds6

About (3S)-1-(5-methyl-2-pyridinyl)-4-pyrazol-1-yl-3-[4-(trifluoromethyl)imidazol-1-yl]butan-2-one

(3S)-1-(5-methyl-2-pyridinyl)-4-pyrazol-1-yl-3-[4-(trifluoromethyl)imidazol-1-yl]butan-2-one (PubChem CID 58437083) has the molecular formula C17H16F3N5O and a molecular weight of 363.34 g/mol. Its IUPAC name is (3S)-1-(5-methyl-2-pyridinyl)-4-pyrazol-1-yl-3-[4-(trifluoromethyl)imidazol-1-yl]butan-2-one.

Molecular Properties

Compound Name(3S)-1-(5-methyl-2-pyridinyl)-4-pyrazol-1-yl-3-[4-(trifluoromethyl)imidazol-1-yl]butan-2-one
PubChem CID58437083
Molecular FormulaC17H16F3N5O
Molecular Weight363.34 g/mol
Exact Mass363.13
IUPAC Name(3S)-1-(5-methyl-2-pyridinyl)-4-pyrazol-1-yl-3-[4-(trifluoromethyl)imidazol-1-yl]butan-2-one
SMILESCc1ccc(CC(=O)[C@H](Cn2cccn2)n2cnc(C(F)(F)F)c2)nc1
InChIInChI=1S/C17H16F3N5O/c1-12-3-4-13(21-8-12)7-15(26)14(9-25-6-2-5-23-25)24-10-16(22-11-24)17(18,19)20/h2-6,8,10-11,14H,7,9H2,1H3/t14-/m0/s1
InChIKeyBIQBERPXSQZSTQ-AWEZNQCLSA-N
XLogP2.85
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(4-Fluorophenyl)propyl]-5-(1-methylpyrazol-4-yl)imidazole
CID 46980420
6-fluoro-3-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 122186849
7-[1,3-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2,5-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 137650043
N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 4405336
2-(2-(2-(2-((1-(1-Methylpiperidin-4-yl)-1H-pyrazol-4-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)propanamide
CID 73295292
(2R)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide
CID 89995349
(2S)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide
CID 89995350
2-[2-(1-Methyl-4-phenylimidazol-2-yl)ethyl]-6-(1-methylpyrazol-4-yl)pyridine
CID 165414965
(1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-3-yl)(1-methyl-1H-imidazol-2-yl)methanone
CID 16190037
6-fluoro-3-[4-[2-(4-methylimidazol-1-yl)pyrimidin-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 122187803
(3-Imidazol-1-ylpiperidin-1-yl)-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 53592857
(3-Imidazol-1-ylpiperidin-1-yl)-[4-(3-methylpyrazol-1-yl)phenyl]methanone
CID 53615289

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-methyl-2-pyridinyl)-4-pyrazol-1-yl-3-[4-(trifluoromethyl)imidazol-1-yl]butan-2-one?
The IUPAC name of (3S)-1-(5-methyl-2-pyridinyl)-4-pyrazol-1-yl-3-[4-(trifluoromethyl)imidazol-1-yl]butan-2-one (CID 58437083) is (3S)-1-(5-methyl-2-pyridinyl)-4-pyrazol-1-yl-3-[4-(trifluoromethyl)imidazol-1-yl]butan-2-one.
What is the SMILES notation for (3S)-1-(5-methyl-2-pyridinyl)-4-pyrazol-1-yl-3-[4-(trifluoromethyl)imidazol-1-yl]butan-2-one?
The canonical SMILES for (3S)-1-(5-methyl-2-pyridinyl)-4-pyrazol-1-yl-3-[4-(trifluoromethyl)imidazol-1-yl]butan-2-one is Cc1ccc(CC(=O)[C@H](Cn2cccn2)n2cnc(C(F)(F)F)c2)nc1.
What is the InChIKey of (3S)-1-(5-methyl-2-pyridinyl)-4-pyrazol-1-yl-3-[4-(trifluoromethyl)imidazol-1-yl]butan-2-one?
The InChIKey is BIQBERPXSQZSTQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16F3N5O/c1-12-3-4-13(21-8-12)7-15(26)14(9-25-6-2-5-23-25)24-10-16(22-11-24)17(18,19)20/h2-6,8,10-11,14H,7,9H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-1-(5-methyl-2-pyridinyl)-4-pyrazol-1-yl-3-[4-(trifluoromethyl)imidazol-1-yl]butan-2-one?
(3S)-1-(5-methyl-2-pyridinyl)-4-pyrazol-1-yl-3-[4-(trifluoromethyl)imidazol-1-yl]butan-2-one has a molecular weight of 363.34 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-methyl-2-pyridinyl)-4-pyrazol-1-yl-3-[4-(trifluoromethyl)imidazol-1-yl]butan-2-one is sourced from PubChem (CID 58437083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).