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

C19H20F5N3O2S — CID 22668850

IUPACmethyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(CSc2nccc(C)n2)c1CC(C)C
InChIInChI=1S/C19H20F5N3O2S/c1-9(2)7-11-12(8-30-18-25-6-5-10(3)26-18)15(19(22,23)24)27-14(16(20)21)13(11)17(28)29-4/h5-6,9,16H,7-8H2,1-4H3
InChIKeyAPTCZDWKIPGUDH-UHFFFAOYSA-N
MW449.45 g/mol
LogP5.41
Rot. Bonds7

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

methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 22668850) has the molecular formula C19H20F5N3O2S and a molecular weight of 449.45 g/mol. Its IUPAC name is methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID22668850
Molecular FormulaC19H20F5N3O2S
Molecular Weight449.45 g/mol
Exact Mass449.12
IUPAC Namemethyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(CSc2nccc(C)n2)c1CC(C)C
InChIInChI=1S/C19H20F5N3O2S/c1-9(2)7-11-12(8-30-18-25-6-5-10(3)26-18)15(19(22,23)24)27-14(16(20)21)13(11)17(28)29-4/h5-6,9,16H,7-8H2,1-4H3
InChIKeyAPTCZDWKIPGUDH-UHFFFAOYSA-N
XLogP5.41
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate (CID 22668850) is methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(CSc2nccc(C)n2)c1CC(C)C.
What is the InChIKey of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is APTCZDWKIPGUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F5N3O2S/c1-9(2)7-11-12(8-30-18-25-6-5-10(3)26-18)15(19(22,23)24)27-14(16(20)21)13(11)17(28)29-4/h5-6,9,16H,7-8H2,1-4H3.
What are the key properties of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 449.45 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 22668850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).