3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-fluorobenzoic acid

C15H8F4N2O3S — CID 135187986

IUPAC3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-fluorobenzoic acid
SMILESN#Cc1c(C(F)(F)F)cc(=O)[nH]c1SCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H8F4N2O3S/c16-11-2-1-7(14(23)24)3-8(11)6-25-13-9(5-20)10(15(17,18)19)4-12(22)21-13/h1-4H,6H2,(H,21,22)(H,23,24)
InChIKeyMCPBBRGYXPYOAU-UHFFFAOYSA-N
MW372.30 g/mol
LogP3.39
Rot. Bonds4

About 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-fluorobenzoic acid

3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-fluorobenzoic acid (PubChem CID 135187986) has the molecular formula C15H8F4N2O3S and a molecular weight of 372.30 g/mol. Its IUPAC name is 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-fluorobenzoic acid
PubChem CID135187986
Molecular FormulaC15H8F4N2O3S
Molecular Weight372.30 g/mol
Exact Mass372.02
IUPAC Name3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-fluorobenzoic acid
SMILESN#Cc1c(C(F)(F)F)cc(=O)[nH]c1SCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H8F4N2O3S/c16-11-2-1-7(14(23)24)3-8(11)6-25-13-9(5-20)10(15(17,18)19)4-12(22)21-13/h1-4H,6H2,(H,21,22)(H,23,24)
InChIKeyMCPBBRGYXPYOAU-UHFFFAOYSA-N
XLogP3.39
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-fluorobenzoic acid (CID 135187986) is 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-fluorobenzoic acid is N#Cc1c(C(F)(F)F)cc(=O)[nH]c1SCc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-fluorobenzoic acid?
The InChIKey is MCPBBRGYXPYOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F4N2O3S/c16-11-2-1-7(14(23)24)3-8(11)6-25-13-9(5-20)10(15(17,18)19)4-12(22)21-13/h1-4H,6H2,(H,21,22)(H,23,24).
What are the key properties of 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-fluorobenzoic acid?
3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-fluorobenzoic acid has a molecular weight of 372.30 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-fluorobenzoic acid is sourced from PubChem (CID 135187986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).