2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid

C18H18F5N3O2S — CID 91065409

IUPAC2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1ccnc(SCc2c(C(F)(F)F)nc(C(F)F)c(C(=O)O)c2CC(C)C)n1
InChIInChI=1S/C18H18F5N3O2S/c1-8(2)6-10-11(7-29-17-24-5-4-9(3)25-17)14(18(21,22)23)26-13(15(19)20)12(10)16(27)28/h4-5,8,15H,6-7H2,1-3H3,(H,27,28)
InChIKeyFTQXHQCGDNLCRZ-UHFFFAOYSA-N
MW435.42 g/mol
LogP5.33
Rot. Bonds7

About 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 91065409) has the molecular formula C18H18F5N3O2S and a molecular weight of 435.42 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID91065409
Molecular FormulaC18H18F5N3O2S
Molecular Weight435.42 g/mol
Exact Mass435.10
IUPAC Name2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1ccnc(SCc2c(C(F)(F)F)nc(C(F)F)c(C(=O)O)c2CC(C)C)n1
InChIInChI=1S/C18H18F5N3O2S/c1-8(2)6-10-11(7-29-17-24-5-4-9(3)25-17)14(18(21,22)23)26-13(15(19)20)12(10)16(27)28/h4-5,8,15H,6-7H2,1-3H3,(H,27,28)
InChIKeyFTQXHQCGDNLCRZ-UHFFFAOYSA-N
XLogP5.33
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.42
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-{[3-(Methylthio)propyl]amino}pyrimidin-4-yl)isonicotinic acid
CID 70727880
2-(Dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 118744764
2-(4,4-Difluorobut-3-enylsulfanyl)-4-phenylpyrimidine-5-carboxylic acid
CID 21478898
Methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668789
Dimethyl 2-(difluoromethyl)-4-[(2-methylsulfanylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 22668816
Methyl 2-(difluoromethyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668832
Methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668850
Methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(4-methylpyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 54483884
Methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 54502979
Methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[pyrimidin-2-yl(sulfanyl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 57186181
Methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)-sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 57301220
Methyl 6-(4-fluorophenyl)-13-methylsulfanyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylate
CID 58992778

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 91065409) is 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid is Cc1ccnc(SCc2c(C(F)(F)F)nc(C(F)F)c(C(=O)O)c2CC(C)C)n1.
What is the InChIKey of 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is FTQXHQCGDNLCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N3O2S/c1-8(2)6-10-11(7-29-17-24-5-4-9(3)25-17)14(18(21,22)23)26-13(15(19)20)12(10)16(27)28/h4-5,8,15H,6-7H2,1-3H3,(H,27,28).
What are the key properties of 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 435.42 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 91065409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).