2-[4-[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid

C27H19F3N4O3S — CID 21168725

IUPAC2-[4-[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid
SMILESCc1cc(C(F)(F)F)nc(SC(C)C(=O)Nc2ccc(-c3cc(C(=O)O)c4ccccc4n3)cc2)c1C#N
InChIInChI=1S/C27H19F3N4O3S/c1-14-11-23(27(28,29)30)34-25(20(14)13-31)38-15(2)24(35)32-17-9-7-16(8-10-17)22-12-19(26(36)37)18-5-3-4-6-21(18)33-22/h3-12,15H,1-2H3,(H,32,35)(H,36,37)
InChIKeyPWGYWQZQERBNRV-UHFFFAOYSA-N
MW536.54 g/mol
LogP6.31
Rot. Bonds6

About 2-[4-[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid

2-[4-[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid (PubChem CID 21168725) has the molecular formula C27H19F3N4O3S and a molecular weight of 536.54 g/mol. Its IUPAC name is 2-[4-[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid
PubChem CID21168725
Molecular FormulaC27H19F3N4O3S
Molecular Weight536.54 g/mol
Exact Mass536.11
IUPAC Name2-[4-[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid
SMILESCc1cc(C(F)(F)F)nc(SC(C)C(=O)Nc2ccc(-c3cc(C(=O)O)c4ccccc4n3)cc2)c1C#N
InChIInChI=1S/C27H19F3N4O3S/c1-14-11-23(27(28,29)30)34-25(20(14)13-31)38-15(2)24(35)32-17-9-7-16(8-10-17)22-12-19(26(36)37)18-5-3-4-6-21(18)33-22/h3-12,15H,1-2H3,(H,32,35)(H,36,37)
InChIKeyPWGYWQZQERBNRV-UHFFFAOYSA-N
XLogP6.31
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.54
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid
CID 23101061
2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 53269873
2-[4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21170654
N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 3123152
2-[4-[[2-[[3-cyano-5-methyl-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 21171961
(2R)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
CID 40591536
(2S)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide
CID 7083919
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
CID 3165299
2-[4-[[2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 21173159
(2S)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 7761820
N-(4-bromophenyl)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]propanamide
CID 3355833
2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide
CID 23886622

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid (CID 21168725) is 2-[4-[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid is Cc1cc(C(F)(F)F)nc(SC(C)C(=O)Nc2ccc(-c3cc(C(=O)O)c4ccccc4n3)cc2)c1C#N.
What is the InChIKey of 2-[4-[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid?
The InChIKey is PWGYWQZQERBNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N4O3S/c1-14-11-23(27(28,29)30)34-25(20(14)13-31)38-15(2)24(35)32-17-9-7-16(8-10-17)22-12-19(26(36)37)18-5-3-4-6-21(18)33-22/h3-12,15H,1-2H3,(H,32,35)(H,36,37).
What are the key properties of 2-[4-[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid?
2-[4-[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid has a molecular weight of 536.54 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 21168725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).