methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyridin-2-ylmethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate

C19H19F5N2O2S — CID 22668833

IUPACmethyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyridin-2-ylmethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(SCc2ccccn2)c1CC(C)C
InChIInChI=1S/C19H19F5N2O2S/c1-10(2)8-12-13(18(27)28-3)14(17(20)21)26-16(19(22,23)24)15(12)29-9-11-6-4-5-7-25-11/h4-7,10,17H,8-9H2,1-3H3
InChIKeyWRODQVZYBKOEOA-UHFFFAOYSA-N
MW434.43 g/mol
LogP5.71
Rot. Bonds7

About methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyridin-2-ylmethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyridin-2-ylmethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 22668833) has the molecular formula C19H19F5N2O2S and a molecular weight of 434.43 g/mol. Its IUPAC name is methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyridin-2-ylmethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyridin-2-ylmethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID22668833
Molecular FormulaC19H19F5N2O2S
Molecular Weight434.43 g/mol
Exact Mass434.11
IUPAC Namemethyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyridin-2-ylmethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(SCc2ccccn2)c1CC(C)C
InChIInChI=1S/C19H19F5N2O2S/c1-10(2)8-12-13(18(27)28-3)14(17(20)21)26-16(19(22,23)24)15(12)29-9-11-6-4-5-7-25-11/h4-7,10,17H,8-9H2,1-3H3
InChIKeyWRODQVZYBKOEOA-UHFFFAOYSA-N
XLogP5.71
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.43
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyridin-2-ylmethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyridin-2-ylmethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate (CID 22668833) is methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyridin-2-ylmethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyridin-2-ylmethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyridin-2-ylmethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(SCc2ccccn2)c1CC(C)C.
What is the InChIKey of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyridin-2-ylmethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is WRODQVZYBKOEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N2O2S/c1-10(2)8-12-13(18(27)28-3)14(17(20)21)26-16(19(22,23)24)15(12)29-9-11-6-4-5-7-25-11/h4-7,10,17H,8-9H2,1-3H3.
What are the key properties of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyridin-2-ylmethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyridin-2-ylmethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 434.43 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyridin-2-ylmethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 22668833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).