2-methylsulfanyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydroimidazole-4-carboxylic acid

C12H12F3N3O2S — CID 175565412

IUPAC2-methylsulfanyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydroimidazole-4-carboxylic acid
SMILESCSC1=NCC(C(=O)O)N1c1cc(C(F)(F)F)cc(C)n1
InChIInChI=1S/C12H12F3N3O2S/c1-6-3-7(12(13,14)15)4-9(17-6)18-8(10(19)20)5-16-11(18)21-2/h3-4,8H,5H2,1-2H3,(H,19,20)
InChIKeySYVKUPWWVRJTMN-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.40
Rot. Bonds2

About 2-methylsulfanyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydroimidazole-4-carboxylic acid

2-methylsulfanyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydroimidazole-4-carboxylic acid (PubChem CID 175565412) has the molecular formula C12H12F3N3O2S and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-methylsulfanyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydroimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydroimidazole-4-carboxylic acid
PubChem CID175565412
Molecular FormulaC12H12F3N3O2S
Molecular Weight319.31 g/mol
Exact Mass319.06
IUPAC Name2-methylsulfanyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydroimidazole-4-carboxylic acid
SMILESCSC1=NCC(C(=O)O)N1c1cc(C(F)(F)F)cc(C)n1
InChIInChI=1S/C12H12F3N3O2S/c1-6-3-7(12(13,14)15)4-9(17-6)18-8(10(19)20)5-16-11(18)21-2/h3-4,8H,5H2,1-2H3,(H,19,20)
InChIKeySYVKUPWWVRJTMN-UHFFFAOYSA-N
XLogP2.40
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-(hydroxyamino)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydroimidazole-4-carboxamide
CID 171477839
(2S,3S,4S)-N-(4,5-difluoro-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
CID 170006074
N-(4-fluoro-3-methylphenyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
CID 176826412
N-methyl-N-(3-methylphenyl)-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 156637482
N-(3-chloro-5-fluorophenyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
CID 176826375
N-(3-chloro-4-fluorophenyl)-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrolo[3,2-b]pyridine-2-carboxamide
CID 171484478
(2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 166155818
N-[(3R,4S)-4-cyclopropyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-2-hydroxyacetamide;hydrochloride
CID 154898600
(3R)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine
CID 68804646
4-[3-(6-aminopyridazin-3-yl)prop-2-ynyl-(4-fluorophenyl)carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylic acid
CID 175591405
(4S)-N-(3-chloro-4-fluorophenyl)-2-hydroxy-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]imidazolidine-4-carboxamide
CID 167201479
(3R,4S)-3-hydroxy-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-propylpiperidine-4-carboxylic acid
CID 162625974

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydroimidazole-4-carboxylic acid?
The IUPAC name of 2-methylsulfanyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydroimidazole-4-carboxylic acid (CID 175565412) is 2-methylsulfanyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydroimidazole-4-carboxylic acid.
What is the SMILES notation for 2-methylsulfanyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydroimidazole-4-carboxylic acid?
The canonical SMILES for 2-methylsulfanyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydroimidazole-4-carboxylic acid is CSC1=NCC(C(=O)O)N1c1cc(C(F)(F)F)cc(C)n1.
What is the InChIKey of 2-methylsulfanyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydroimidazole-4-carboxylic acid?
The InChIKey is SYVKUPWWVRJTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2S/c1-6-3-7(12(13,14)15)4-9(17-6)18-8(10(19)20)5-16-11(18)21-2/h3-4,8H,5H2,1-2H3,(H,19,20).
What are the key properties of 2-methylsulfanyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydroimidazole-4-carboxylic acid?
2-methylsulfanyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydroimidazole-4-carboxylic acid has a molecular weight of 319.31 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydroimidazole-4-carboxylic acid is sourced from PubChem (CID 175565412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).