2-[3-(4-fluorophenyl)propylsulfanyl]-1-(pyridin-3-ylmethyl)-2H-pyridine-3-carboxylic acid

C21H21FN2O2S — CID 67134347

IUPAC2-[3-(4-fluorophenyl)propylsulfanyl]-1-(pyridin-3-ylmethyl)-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(Cc2cccnc2)C1SCCCc1ccc(F)cc1
InChIInChI=1S/C21H21FN2O2S/c22-18-9-7-16(8-10-18)5-3-13-27-20-19(21(25)26)6-2-12-24(20)15-17-4-1-11-23-14-17/h1-2,4,6-12,14,20H,3,5,13,15H2,(H,25,26)
InChIKeyYFTWILTZVAWNEK-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.25
Rot. Bonds8

About 2-[3-(4-fluorophenyl)propylsulfanyl]-1-(pyridin-3-ylmethyl)-2H-pyridine-3-carboxylic acid

2-[3-(4-fluorophenyl)propylsulfanyl]-1-(pyridin-3-ylmethyl)-2H-pyridine-3-carboxylic acid (PubChem CID 67134347) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)propylsulfanyl]-1-(pyridin-3-ylmethyl)-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)propylsulfanyl]-1-(pyridin-3-ylmethyl)-2H-pyridine-3-carboxylic acid
PubChem CID67134347
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Name2-[3-(4-fluorophenyl)propylsulfanyl]-1-(pyridin-3-ylmethyl)-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(Cc2cccnc2)C1SCCCc1ccc(F)cc1
InChIInChI=1S/C21H21FN2O2S/c22-18-9-7-16(8-10-18)5-3-13-27-20-19(21(25)26)6-2-12-24(20)15-17-4-1-11-23-14-17/h1-2,4,6-12,14,20H,3,5,13,15H2,(H,25,26)
InChIKeyYFTWILTZVAWNEK-UHFFFAOYSA-N
XLogP4.25
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155824655
1-(4-fluorophenyl)-4-pyridin-3-ylbutan-1-one
CID 57095920
2-(4-fluorophenyl)-N-(2-pyridin-3-ylethyl)ethanamine
CID 55168633
(2S,3S)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 155823902
(2S,3R)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 155829406
1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155506833
1-phenyl-7-pyridin-3-ylheptan-4-one
CID 12701571
1-(4-fluorophenyl)-N-(4-pyridin-3-ylbutyl)methanesulfonamide
CID 110661344
5-(4-fluorophenyl)-3-[3-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]propyl]oxolan-2-one
CID 143501617
8-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decane
CID 97372598
3-(pyridin-3-ylmethyl)triazole-4-carboxylic acid
CID 83638287
1-[4-(4-fluorophenyl)butyl]-4-pyridin-3-ylpiperazine
CID 162653993

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)propylsulfanyl]-1-(pyridin-3-ylmethyl)-2H-pyridine-3-carboxylic acid?
The IUPAC name of 2-[3-(4-fluorophenyl)propylsulfanyl]-1-(pyridin-3-ylmethyl)-2H-pyridine-3-carboxylic acid (CID 67134347) is 2-[3-(4-fluorophenyl)propylsulfanyl]-1-(pyridin-3-ylmethyl)-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-(4-fluorophenyl)propylsulfanyl]-1-(pyridin-3-ylmethyl)-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-(4-fluorophenyl)propylsulfanyl]-1-(pyridin-3-ylmethyl)-2H-pyridine-3-carboxylic acid is O=C(O)C1=CC=CN(Cc2cccnc2)C1SCCCc1ccc(F)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)propylsulfanyl]-1-(pyridin-3-ylmethyl)-2H-pyridine-3-carboxylic acid?
The InChIKey is YFTWILTZVAWNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c22-18-9-7-16(8-10-18)5-3-13-27-20-19(21(25)26)6-2-12-24(20)15-17-4-1-11-23-14-17/h1-2,4,6-12,14,20H,3,5,13,15H2,(H,25,26).
What are the key properties of 2-[3-(4-fluorophenyl)propylsulfanyl]-1-(pyridin-3-ylmethyl)-2H-pyridine-3-carboxylic acid?
2-[3-(4-fluorophenyl)propylsulfanyl]-1-(pyridin-3-ylmethyl)-2H-pyridine-3-carboxylic acid has a molecular weight of 384.48 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)propylsulfanyl]-1-(pyridin-3-ylmethyl)-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67134347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).