methyl 2-(difluoromethyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate

C18H20F5N3O2S — CID 22668832

IUPACmethyl 2-(difluoromethyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(CSc2nccn2C)c1CC(C)C
InChIInChI=1S/C18H20F5N3O2S/c1-9(2)7-10-11(8-29-17-24-5-6-26(17)3)14(18(21,22)23)25-13(15(19)20)12(10)16(27)28-4/h5-6,9,15H,7-8H2,1-4H3
InChIKeyPDIBNQVXEVBEMY-UHFFFAOYSA-N
MW437.43 g/mol
LogP5.05
Rot. Bonds7

About methyl 2-(difluoromethyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-(difluoromethyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 22668832) has the molecular formula C18H20F5N3O2S and a molecular weight of 437.43 g/mol. Its IUPAC name is methyl 2-(difluoromethyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(difluoromethyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID22668832
Molecular FormulaC18H20F5N3O2S
Molecular Weight437.43 g/mol
Exact Mass437.12
IUPAC Namemethyl 2-(difluoromethyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(CSc2nccn2C)c1CC(C)C
InChIInChI=1S/C18H20F5N3O2S/c1-9(2)7-10-11(8-29-17-24-5-6-26(17)3)14(18(21,22)23)25-13(15(19)20)12(10)16(27)28-4/h5-6,9,15H,7-8H2,1-4H3
InChIKeyPDIBNQVXEVBEMY-UHFFFAOYSA-N
XLogP5.05
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.43
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(difluoromethyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate (CID 22668832) is methyl 2-(difluoromethyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(difluoromethyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(difluoromethyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(CSc2nccn2C)c1CC(C)C.
What is the InChIKey of methyl 2-(difluoromethyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is PDIBNQVXEVBEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F5N3O2S/c1-9(2)7-10-11(8-29-17-24-5-6-26(17)3)14(18(21,22)23)25-13(15(19)20)12(10)16(27)28-4/h5-6,9,15H,7-8H2,1-4H3.
What are the key properties of methyl 2-(difluoromethyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-(difluoromethyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 437.43 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 22668832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).