6-(3-hydroxypyrrolidin-1-yl)-2-(2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile

C18H17F3N4OS — CID 171788217

IUPAC6-(3-hydroxypyrrolidin-1-yl)-2-(2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCSc1ccccc1Nc1nc(N2CCC(O)C2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C18H17F3N4OS/c1-27-15-5-3-2-4-14(15)23-17-12(9-22)13(18(19,20)21)8-16(24-17)25-7-6-11(26)10-25/h2-5,8,11,26H,6-7,10H2,1H3,(H,23,24)
InChIKeyPYULDFBAJSIBKJ-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.01
Rot. Bonds4

About 6-(3-hydroxypyrrolidin-1-yl)-2-(2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile

6-(3-hydroxypyrrolidin-1-yl)-2-(2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 171788217) has the molecular formula C18H17F3N4OS and a molecular weight of 394.42 g/mol. Its IUPAC name is 6-(3-hydroxypyrrolidin-1-yl)-2-(2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(3-hydroxypyrrolidin-1-yl)-2-(2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID171788217
Molecular FormulaC18H17F3N4OS
Molecular Weight394.42 g/mol
Exact Mass394.11
IUPAC Name6-(3-hydroxypyrrolidin-1-yl)-2-(2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCSc1ccccc1Nc1nc(N2CCC(O)C2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C18H17F3N4OS/c1-27-15-5-3-2-4-14(15)23-17-12(9-22)13(18(19,20)21)8-16(24-17)25-7-6-11(26)10-25/h2-5,8,11,26H,6-7,10H2,1H3,(H,23,24)
InChIKeyPYULDFBAJSIBKJ-UHFFFAOYSA-N
XLogP4.01
TPSA72.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxypyrrolidin-1-yl)-2-(2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(3-hydroxypyrrolidin-1-yl)-2-(2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 171788217) is 6-(3-hydroxypyrrolidin-1-yl)-2-(2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(3-hydroxypyrrolidin-1-yl)-2-(2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(3-hydroxypyrrolidin-1-yl)-2-(2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile is CSc1ccccc1Nc1nc(N2CCC(O)C2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 6-(3-hydroxypyrrolidin-1-yl)-2-(2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is PYULDFBAJSIBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4OS/c1-27-15-5-3-2-4-14(15)23-17-12(9-22)13(18(19,20)21)8-16(24-17)25-7-6-11(26)10-25/h2-5,8,11,26H,6-7,10H2,1H3,(H,23,24).
What are the key properties of 6-(3-hydroxypyrrolidin-1-yl)-2-(2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(3-hydroxypyrrolidin-1-yl)-2-(2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 394.42 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxypyrrolidin-1-yl)-2-(2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 171788217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).