6-(furan-2-yl)-2-(pyridin-4-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

C17H10F3N3OS — CID 648122

IUPAC6-(furan-2-yl)-2-(pyridin-4-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1SCc1ccncc1
InChIInChI=1S/C17H10F3N3OS/c18-17(19,20)13-8-14(15-2-1-7-24-15)23-16(12(13)9-21)25-10-11-3-5-22-6-4-11/h1-8H,10H2
InChIKeyPAXGBSJCQFOZJE-UHFFFAOYSA-N
MW361.35 g/mol
LogP4.92
Rot. Bonds4

About 6-(furan-2-yl)-2-(pyridin-4-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

6-(furan-2-yl)-2-(pyridin-4-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 648122) has the molecular formula C17H10F3N3OS and a molecular weight of 361.35 g/mol. Its IUPAC name is 6-(furan-2-yl)-2-(pyridin-4-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(furan-2-yl)-2-(pyridin-4-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID648122
Molecular FormulaC17H10F3N3OS
Molecular Weight361.35 g/mol
Exact Mass361.05
IUPAC Name6-(furan-2-yl)-2-(pyridin-4-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1SCc1ccncc1
InChIInChI=1S/C17H10F3N3OS/c18-17(19,20)13-8-14(15-2-1-7-24-15)23-16(12(13)9-21)25-10-11-3-5-22-6-4-11/h1-8H,10H2
InChIKeyPAXGBSJCQFOZJE-UHFFFAOYSA-N
XLogP4.92
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-yl)-2-(pyridin-4-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(furan-2-yl)-2-(pyridin-4-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 648122) is 6-(furan-2-yl)-2-(pyridin-4-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(furan-2-yl)-2-(pyridin-4-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(furan-2-yl)-2-(pyridin-4-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1SCc1ccncc1.
What is the InChIKey of 6-(furan-2-yl)-2-(pyridin-4-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is PAXGBSJCQFOZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N3OS/c18-17(19,20)13-8-14(15-2-1-7-24-15)23-16(12(13)9-21)25-10-11-3-5-22-6-4-11/h1-8H,10H2.
What are the key properties of 6-(furan-2-yl)-2-(pyridin-4-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(furan-2-yl)-2-(pyridin-4-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 361.35 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-yl)-2-(pyridin-4-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 648122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).