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

C19H20F5N3O2S — CID 57301220

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(C(S)c2nccc(C)n2)c1CC(C)C
InChIInChI=1S/C19H20F5N3O2S/c1-8(2)7-10-11(18(28)29-4)13(16(20)21)27-15(19(22,23)24)12(10)14(30)17-25-6-5-9(3)26-17/h5-6,8,14,16,30H,7H2,1-4H3
InChIKeyCUWHMNMKSFZZSX-UHFFFAOYSA-N
MW449.45 g/mol
LogP5.14
Rot. Bonds6

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 57301220) 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 CID57301220
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(C(S)c2nccc(C)n2)c1CC(C)C
InChIInChI=1S/C19H20F5N3O2S/c1-8(2)7-10-11(18(28)29-4)13(16(20)21)27-15(19(22,23)24)12(10)14(30)17-25-6-5-9(3)26-17/h5-6,8,14,16,30H,7H2,1-4H3
InChIKeyCUWHMNMKSFZZSX-UHFFFAOYSA-N
XLogP5.14
TPSA64.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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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 57301220) 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(C(S)c2nccc(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 CUWHMNMKSFZZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F5N3O2S/c1-8(2)7-10-11(18(28)29-4)13(16(20)21)27-15(19(22,23)24)12(10)14(30)17-25-6-5-9(3)26-17/h5-6,8,14,16,30H,7H2,1-4H3.
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 5.14, 6 rotatable bonds, 1 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 57301220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).