methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylate

C18H18F5N3O2S — CID 22668789

IUPACmethyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(CSc2ncccn2)c1CC(C)C
InChIInChI=1S/C18H18F5N3O2S/c1-9(2)7-10-11(8-29-17-24-5-4-6-25-17)14(18(21,22)23)26-13(15(19)20)12(10)16(27)28-3/h4-6,9,15H,7-8H2,1-3H3
InChIKeyLJHORHNIBYVGBB-UHFFFAOYSA-N
MW435.42 g/mol
LogP5.11
Rot. Bonds7

About methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 22668789) has the molecular formula C18H18F5N3O2S and a molecular weight of 435.42 g/mol. Its IUPAC name is methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID22668789
Molecular FormulaC18H18F5N3O2S
Molecular Weight435.42 g/mol
Exact Mass435.10
IUPAC Namemethyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(CSc2ncccn2)c1CC(C)C
InChIInChI=1S/C18H18F5N3O2S/c1-9(2)7-10-11(8-29-17-24-5-4-6-25-17)14(18(21,22)23)26-13(15(19)20)12(10)16(27)28-3/h4-6,9,15H,7-8H2,1-3H3
InChIKeyLJHORHNIBYVGBB-UHFFFAOYSA-N
XLogP5.11
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.42
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylate (CID 22668789) is methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(CSc2ncccn2)c1CC(C)C.
What is the InChIKey of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is LJHORHNIBYVGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N3O2S/c1-9(2)7-10-11(8-29-17-24-5-4-6-25-17)14(18(21,22)23)26-13(15(19)20)12(10)16(27)28-3/h4-6,9,15H,7-8H2,1-3H3.
What are the key properties of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 435.42 g/mol, XLogP of 5.11, 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-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 22668789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).