4-[6-[(4-cyano-2-fluorophenyl)methylsulfanyl]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C19H15F2N3O2S — CID 175885143

IUPAC4-[6-[(4-cyano-2-fluorophenyl)methylsulfanyl]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESN#Cc1ccc(CSc2nc(C3=CCN(C(=O)O)CC3)ccc2F)c(F)c1
InChIInChI=1S/C19H15F2N3O2S/c20-15-3-4-17(13-5-7-24(8-6-13)19(25)26)23-18(15)27-11-14-2-1-12(10-22)9-16(14)21/h1-5,9H,6-8,11H2,(H,25,26)
InChIKeyBCOZJRNHPORLIY-UHFFFAOYSA-N
MW387.41 g/mol
LogP4.29
Rot. Bonds4

About 4-[6-[(4-cyano-2-fluorophenyl)methylsulfanyl]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[6-[(4-cyano-2-fluorophenyl)methylsulfanyl]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 175885143) has the molecular formula C19H15F2N3O2S and a molecular weight of 387.41 g/mol. Its IUPAC name is 4-[6-[(4-cyano-2-fluorophenyl)methylsulfanyl]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[(4-cyano-2-fluorophenyl)methylsulfanyl]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID175885143
Molecular FormulaC19H15F2N3O2S
Molecular Weight387.41 g/mol
Exact Mass387.09
IUPAC Name4-[6-[(4-cyano-2-fluorophenyl)methylsulfanyl]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESN#Cc1ccc(CSc2nc(C3=CCN(C(=O)O)CC3)ccc2F)c(F)c1
InChIInChI=1S/C19H15F2N3O2S/c20-15-3-4-17(13-5-7-24(8-6-13)19(25)26)23-18(15)27-11-14-2-1-12(10-22)9-16(14)21/h1-5,9H,6-8,11H2,(H,25,26)
InChIKeyBCOZJRNHPORLIY-UHFFFAOYSA-N
XLogP4.29
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[6-[(4-cyano-2-fluorophenyl)methylsulfanyl]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid with MolForge

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Related Compounds

N-benzyl-2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl-N-ethylacetamide
CID 5223232
2-[[2-[3-Cyano-4-(4-fluorophenyl)-6-phenylpyridin-2-yl]sulfanylacetyl]amino]acetic acid
CID 1886771
2-((3-Cyano-4,6-diphenylpyridin-2-yl)thio)acetic acid
CID 753550
3-(3-Cyano-4,6-diphenyl-pyridin-2-ylsulfanyl)-propionic acid
CID 1132561
2-(2-Morpholin-4-yl-2-oxo-ethylsulfanyl)-6-phenyl-4-trifluoromethyl-nicotinonitrile
CID 1128971
2-[(2-Fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile
CID 791979
2-[(3-cyano-6-phenyl-2-pyridinyl)thio]-N,N-diethylacetamide
CID 973728
2-[[2-[6-Benzyl-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetyl]amino]acetic acid
CID 1006284
2-[3-Cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetic acid
CID 1083227
[(3-Cyano-6-cyclopropyl-4-phenyl-2-pyridinyl)thio]acetic acid
CID 765100
{[3-Cyano-6-(4-methylphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid
CID 1083228
2-(2-Oxo-2-piperidylethylthio)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonit rile
CID 1128970

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(4-cyano-2-fluorophenyl)methylsulfanyl]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[6-[(4-cyano-2-fluorophenyl)methylsulfanyl]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 175885143) is 4-[6-[(4-cyano-2-fluorophenyl)methylsulfanyl]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[6-[(4-cyano-2-fluorophenyl)methylsulfanyl]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[6-[(4-cyano-2-fluorophenyl)methylsulfanyl]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is N#Cc1ccc(CSc2nc(C3=CCN(C(=O)O)CC3)ccc2F)c(F)c1.
What is the InChIKey of 4-[6-[(4-cyano-2-fluorophenyl)methylsulfanyl]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is BCOZJRNHPORLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O2S/c20-15-3-4-17(13-5-7-24(8-6-13)19(25)26)23-18(15)27-11-14-2-1-12(10-22)9-16(14)21/h1-5,9H,6-8,11H2,(H,25,26).
What are the key properties of 4-[6-[(4-cyano-2-fluorophenyl)methylsulfanyl]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[6-[(4-cyano-2-fluorophenyl)methylsulfanyl]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 387.41 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(4-cyano-2-fluorophenyl)methylsulfanyl]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 175885143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).