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

C18H18F5N3O2S — CID 57186181

IUPACmethyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[pyrimidin-2-yl(sulfanyl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(S)c2ncccn2)c1CC(C)C
InChIInChI=1S/C18H18F5N3O2S/c1-8(2)7-9-10(17(27)28-3)12(15(19)20)26-14(18(21,22)23)11(9)13(29)16-24-5-4-6-25-16/h4-6,8,13,15,29H,7H2,1-3H3
InChIKeyWMTSFARQVRBQFX-UHFFFAOYSA-N
MW435.42 g/mol
LogP4.83
Rot. Bonds6

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

methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[pyrimidin-2-yl(sulfanyl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 57186181) 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-yl(sulfanyl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[pyrimidin-2-yl(sulfanyl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID57186181
Molecular FormulaC18H18F5N3O2S
Molecular Weight435.42 g/mol
Exact Mass435.10
IUPAC Namemethyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[pyrimidin-2-yl(sulfanyl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(S)c2ncccn2)c1CC(C)C
InChIInChI=1S/C18H18F5N3O2S/c1-8(2)7-9-10(17(27)28-3)12(15(19)20)26-14(18(21,22)23)11(9)13(29)16-24-5-4-6-25-16/h4-6,8,13,15,29H,7H2,1-3H3
InChIKeyWMTSFARQVRBQFX-UHFFFAOYSA-N
XLogP4.83
TPSA64.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.83
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-[pyrimidin-2-yl(sulfanyl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[pyrimidin-2-yl(sulfanyl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylate (CID 57186181) is methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[pyrimidin-2-yl(sulfanyl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[pyrimidin-2-yl(sulfanyl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[pyrimidin-2-yl(sulfanyl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(S)c2ncccn2)c1CC(C)C.
What is the InChIKey of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[pyrimidin-2-yl(sulfanyl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is WMTSFARQVRBQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N3O2S/c1-8(2)7-9-10(17(27)28-3)12(15(19)20)26-14(18(21,22)23)11(9)13(29)16-24-5-4-6-25-16/h4-6,8,13,15,29H,7H2,1-3H3.
What are the key properties of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[pyrimidin-2-yl(sulfanyl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[pyrimidin-2-yl(sulfanyl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 435.42 g/mol, XLogP of 4.83, 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-[pyrimidin-2-yl(sulfanyl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 57186181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).