2-[[3-[4-[[4-(2-carboxypropan-2-ylsulfanyl)-5-(4-cyano-2-methylphenyl)-2-pyridinyl]amino]phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

C32H30N4O4S2 — CID 138563322

IUPAC2-[[3-[4-[[4-(2-carboxypropan-2-ylsulfanyl)-5-(4-cyano-2-methylphenyl)-2-pyridinyl]amino]phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCc1cc(C#N)ccc1-c1cnc(Nc2ccc(-c3cnccc3SC(C)(C)C(=O)O)cc2)cc1SC(C)(C)C(=O)O
InChIInChI=1S/C32H30N4O4S2/c1-19-14-20(16-33)6-11-23(19)25-18-35-28(15-27(25)42-32(4,5)30(39)40)36-22-9-7-21(8-10-22)24-17-34-13-12-26(24)41-31(2,3)29(37)38/h6-15,17-18H,1-5H3,(H,35,36)(H,37,38)(H,39,40)
InChIKeyFSEBWHPTCBZGTG-UHFFFAOYSA-N
MW598.75 g/mol
LogP7.64
Rot. Bonds10

About 2-[[3-[4-[[4-(2-carboxypropan-2-ylsulfanyl)-5-(4-cyano-2-methylphenyl)-2-pyridinyl]amino]phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

2-[[3-[4-[[4-(2-carboxypropan-2-ylsulfanyl)-5-(4-cyano-2-methylphenyl)-2-pyridinyl]amino]phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (PubChem CID 138563322) has the molecular formula C32H30N4O4S2 and a molecular weight of 598.75 g/mol. Its IUPAC name is 2-[[3-[4-[[4-(2-carboxypropan-2-ylsulfanyl)-5-(4-cyano-2-methylphenyl)-2-pyridinyl]amino]phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-[4-[[4-(2-carboxypropan-2-ylsulfanyl)-5-(4-cyano-2-methylphenyl)-2-pyridinyl]amino]phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
PubChem CID138563322
Molecular FormulaC32H30N4O4S2
Molecular Weight598.75 g/mol
Exact Mass598.17
IUPAC Name2-[[3-[4-[[4-(2-carboxypropan-2-ylsulfanyl)-5-(4-cyano-2-methylphenyl)-2-pyridinyl]amino]phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCc1cc(C#N)ccc1-c1cnc(Nc2ccc(-c3cnccc3SC(C)(C)C(=O)O)cc2)cc1SC(C)(C)C(=O)O
InChIInChI=1S/C32H30N4O4S2/c1-19-14-20(16-33)6-11-23(19)25-18-35-28(15-27(25)42-32(4,5)30(39)40)36-22-9-7-21(8-10-22)24-17-34-13-12-26(24)41-31(2,3)29(37)38/h6-15,17-18H,1-5H3,(H,35,36)(H,37,38)(H,39,40)
InChIKeyFSEBWHPTCBZGTG-UHFFFAOYSA-N
XLogP7.64
TPSA136.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 57.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[3-[4-[[4-(2-carboxypropan-2-ylsulfanyl)-5-(4-cyano-2-methylphenyl)-2-pyridinyl]amino]phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
CID 118902150
ethane;2-[[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
CID 145016859
2-[(4-cyano-2-pyridinyl)sulfanyl]-2-methylpropanoic acid
CID 81228307
4-[(4-amino-5-methyl-2-pyridinyl)amino]benzonitrile
CID 83266611
4-(4-tert-butylphenyl)-3-methylbenzonitrile
CID 164818628
3-bromo-4-chloropyridine;3-bromo-1H-pyridine-4-thione;(4-cyanophenyl)boronic acid;2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[(3-bromo-4-pyridinyl)sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;methane
CID 160860427
N-[2-[4-(4-cyano-2-methylphenyl)phenyl]propan-2-yl]formamide
CID 145057809
2-methyl-2-[(4-naphthalen-2-yl-3-pyridinyl)sulfanyl]propanoic acid
CID 70650330
4-(4-hydroxyphenyl)-3-methylbenzonitrile
CID 22274632
4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193354
4-[5-fluoro-2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile;methane;4-[4-(2-methylpentan-2-ylsulfanyl)-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]-3-pyridinyl]benzonitrile
CID 158879437
4-[(4-methyl-3-pyridinyl)amino]benzonitrile
CID 55220100

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[[4-(2-carboxypropan-2-ylsulfanyl)-5-(4-cyano-2-methylphenyl)-2-pyridinyl]amino]phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-[4-[[4-(2-carboxypropan-2-ylsulfanyl)-5-(4-cyano-2-methylphenyl)-2-pyridinyl]amino]phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (CID 138563322) is 2-[[3-[4-[[4-(2-carboxypropan-2-ylsulfanyl)-5-(4-cyano-2-methylphenyl)-2-pyridinyl]amino]phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-[4-[[4-(2-carboxypropan-2-ylsulfanyl)-5-(4-cyano-2-methylphenyl)-2-pyridinyl]amino]phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-[4-[[4-(2-carboxypropan-2-ylsulfanyl)-5-(4-cyano-2-methylphenyl)-2-pyridinyl]amino]phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is Cc1cc(C#N)ccc1-c1cnc(Nc2ccc(-c3cnccc3SC(C)(C)C(=O)O)cc2)cc1SC(C)(C)C(=O)O.
What is the InChIKey of 2-[[3-[4-[[4-(2-carboxypropan-2-ylsulfanyl)-5-(4-cyano-2-methylphenyl)-2-pyridinyl]amino]phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is FSEBWHPTCBZGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O4S2/c1-19-14-20(16-33)6-11-23(19)25-18-35-28(15-27(25)42-32(4,5)30(39)40)36-22-9-7-21(8-10-22)24-17-34-13-12-26(24)41-31(2,3)29(37)38/h6-15,17-18H,1-5H3,(H,35,36)(H,37,38)(H,39,40).
What are the key properties of 2-[[3-[4-[[4-(2-carboxypropan-2-ylsulfanyl)-5-(4-cyano-2-methylphenyl)-2-pyridinyl]amino]phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
2-[[3-[4-[[4-(2-carboxypropan-2-ylsulfanyl)-5-(4-cyano-2-methylphenyl)-2-pyridinyl]amino]phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 598.75 g/mol, XLogP of 7.64, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[[4-(2-carboxypropan-2-ylsulfanyl)-5-(4-cyano-2-methylphenyl)-2-pyridinyl]amino]phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 138563322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).