4-[2-[[3-cyano-4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanoylamino]benzoic acid

C29H22FN3O3S — CID 23771559

IUPAC4-[2-[[3-cyano-4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanoylamino]benzoic acid
SMILESCCC(Sc1nc(-c2ccccc2)cc(-c2cccc(F)c2)c1C#N)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H22FN3O3S/c1-2-26(27(34)32-22-13-11-19(12-14-22)29(35)36)37-28-24(17-31)23(20-9-6-10-21(30)15-20)16-25(33-28)18-7-4-3-5-8-18/h3-16,26H,2H2,1H3,(H,32,34)(H,35,36)
InChIKeyFURDNJYABNTNNF-UHFFFAOYSA-N
MW511.58 g/mol
LogP6.63
Rot. Bonds8

About 4-[2-[[3-cyano-4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanoylamino]benzoic acid

4-[2-[[3-cyano-4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanoylamino]benzoic acid (PubChem CID 23771559) has the molecular formula C29H22FN3O3S and a molecular weight of 511.58 g/mol. Its IUPAC name is 4-[2-[[3-cyano-4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-[[3-cyano-4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanoylamino]benzoic acid
PubChem CID23771559
Molecular FormulaC29H22FN3O3S
Molecular Weight511.58 g/mol
Exact Mass511.14
IUPAC Name4-[2-[[3-cyano-4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanoylamino]benzoic acid
SMILESCCC(Sc1nc(-c2ccccc2)cc(-c2cccc(F)c2)c1C#N)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H22FN3O3S/c1-2-26(27(34)32-22-13-11-19(12-14-22)29(35)36)37-28-24(17-31)23(20-9-6-10-21(30)15-20)16-25(33-28)18-7-4-3-5-8-18/h3-16,26H,2H2,1H3,(H,32,34)(H,35,36)
InChIKeyFURDNJYABNTNNF-UHFFFAOYSA-N
XLogP6.63
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-[[3-cyano-4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanoylamino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-4-ylbutanamide
CID 23914538
2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide
CID 23998161
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide
CID 23998212
2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-methyl-2-pyridinyl)butanamide
CID 23998211
N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 3123152
(2R)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
CID 40591536
2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-ethyl-6-methylphenyl)butanamide
CID 23886406
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
CID 3165299
(2S)-2-[[3-cyano-6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide
CID 99129925
2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dimethylphenyl)butanamide
CID 23830292
N-(4-bromophenyl)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 3165431
2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3133404

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-cyano-4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanoylamino]benzoic acid?
The IUPAC name of 4-[2-[[3-cyano-4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanoylamino]benzoic acid (CID 23771559) is 4-[2-[[3-cyano-4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-[[3-cyano-4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanoylamino]benzoic acid?
The canonical SMILES for 4-[2-[[3-cyano-4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanoylamino]benzoic acid is CCC(Sc1nc(-c2ccccc2)cc(-c2cccc(F)c2)c1C#N)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[[3-cyano-4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanoylamino]benzoic acid?
The InChIKey is FURDNJYABNTNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN3O3S/c1-2-26(27(34)32-22-13-11-19(12-14-22)29(35)36)37-28-24(17-31)23(20-9-6-10-21(30)15-20)16-25(33-28)18-7-4-3-5-8-18/h3-16,26H,2H2,1H3,(H,32,34)(H,35,36).
What are the key properties of 4-[2-[[3-cyano-4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanoylamino]benzoic acid?
4-[2-[[3-cyano-4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanoylamino]benzoic acid has a molecular weight of 511.58 g/mol, XLogP of 6.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-cyano-4-(3-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]butanoylamino]benzoic acid is sourced from PubChem (CID 23771559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).