2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-ylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carbonitrile

C16H16F5N3S — CID 57017911

IUPAC2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-ylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC(C)Cc1c(C#N)c(C(F)F)nc(C(F)(F)F)c1CC1=NCCS1
InChIInChI=1S/C16H16F5N3S/c1-8(2)5-9-10(6-12-23-3-4-25-12)14(16(19,20)21)24-13(15(17)18)11(9)7-22/h8,15H,3-6H2,1-2H3
InChIKeyASXFXRKNJABDEJ-UHFFFAOYSA-N
MW377.38 g/mol
LogP4.80
Rot. Bonds5

About 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-ylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carbonitrile

2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-ylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 57017911) has the molecular formula C16H16F5N3S and a molecular weight of 377.38 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-ylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-ylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID57017911
Molecular FormulaC16H16F5N3S
Molecular Weight377.38 g/mol
Exact Mass377.10
IUPAC Name2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-ylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC(C)Cc1c(C#N)c(C(F)F)nc(C(F)(F)F)c1CC1=NCCS1
InChIInChI=1S/C16H16F5N3S/c1-8(2)5-9-10(6-12-23-3-4-25-12)14(16(19,20)21)24-13(15(17)18)11(9)7-22/h8,15H,3-6H2,1-2H3
InChIKeyASXFXRKNJABDEJ-UHFFFAOYSA-N
XLogP4.80
TPSA49.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-ylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-ylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 57017911) is 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-ylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-ylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-ylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carbonitrile is CC(C)Cc1c(C#N)c(C(F)F)nc(C(F)(F)F)c1CC1=NCCS1.
What is the InChIKey of 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-ylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is ASXFXRKNJABDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F5N3S/c1-8(2)5-9-10(6-12-23-3-4-25-12)14(16(19,20)21)24-13(15(17)18)11(9)7-22/h8,15H,3-6H2,1-2H3.
What are the key properties of 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-ylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-ylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 377.38 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-ylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 57017911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).