2-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridine-3-carbonitrile

C18H12FN3S — CID 689378

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2ccncc2)nc1SCc1ccc(F)cc1
InChIInChI=1S/C18H12FN3S/c19-16-4-1-13(2-5-16)12-23-18-15(11-20)3-6-17(22-18)14-7-9-21-10-8-14/h1-10H,12H2
InChIKeyQNXDDNTYYCPUPD-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.45
Rot. Bonds4

About 2-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridine-3-carbonitrile

2-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridine-3-carbonitrile (PubChem CID 689378) has the molecular formula C18H12FN3S and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridine-3-carbonitrile
PubChem CID689378
Molecular FormulaC18H12FN3S
Molecular Weight321.38 g/mol
Exact Mass321.07
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2ccncc2)nc1SCc1ccc(F)cc1
InChIInChI=1S/C18H12FN3S/c19-16-4-1-13(2-5-16)12-23-18-15(11-20)3-6-17(22-18)14-7-9-21-10-8-14/h1-10H,12H2
InChIKeyQNXDDNTYYCPUPD-UHFFFAOYSA-N
XLogP4.45
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridine-3-carbonitrile?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridine-3-carbonitrile (CID 689378) is 2-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridine-3-carbonitrile is N#Cc1ccc(-c2ccncc2)nc1SCc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridine-3-carbonitrile?
The InChIKey is QNXDDNTYYCPUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3S/c19-16-4-1-13(2-5-16)12-23-18-15(11-20)3-6-17(22-18)14-7-9-21-10-8-14/h1-10H,12H2.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridine-3-carbonitrile?
2-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridine-3-carbonitrile has a molecular weight of 321.38 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridine-3-carbonitrile is sourced from PubChem (CID 689378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).