2-chloro-4-[(2-chloro-5-fluorophenyl)methyl-[(3S)-1-(2-hydroxy-2-methylbutanoyl)pyrrolidin-3-yl]amino]benzonitrile

C23H24Cl2FN3O2 — CID 143704314

IUPAC2-chloro-4-[(2-chloro-5-fluorophenyl)methyl-[(3S)-1-(2-hydroxy-2-methylbutanoyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESCCC(C)(O)C(=O)N1CC[C@H](N(Cc2cc(F)ccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C23H24Cl2FN3O2/c1-3-23(2,31)22(30)28-9-8-19(14-28)29(13-16-10-17(26)5-7-20(16)24)18-6-4-15(12-27)21(25)11-18/h4-7,10-11,19,31H,3,8-9,13-14H2,1-2H3/t19-,23?/m0/s1
InChIKeyGXNWLOKTEAFYQL-HSTJUUNISA-N
MW464.37 g/mol
LogP4.77
Rot. Bonds6

About 2-chloro-4-[(2-chloro-5-fluorophenyl)methyl-[(3S)-1-(2-hydroxy-2-methylbutanoyl)pyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[(2-chloro-5-fluorophenyl)methyl-[(3S)-1-(2-hydroxy-2-methylbutanoyl)pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 143704314) has the molecular formula C23H24Cl2FN3O2 and a molecular weight of 464.37 g/mol. Its IUPAC name is 2-chloro-4-[(2-chloro-5-fluorophenyl)methyl-[(3S)-1-(2-hydroxy-2-methylbutanoyl)pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-chloro-5-fluorophenyl)methyl-[(3S)-1-(2-hydroxy-2-methylbutanoyl)pyrrolidin-3-yl]amino]benzonitrile
PubChem CID143704314
Molecular FormulaC23H24Cl2FN3O2
Molecular Weight464.37 g/mol
Exact Mass463.12
IUPAC Name2-chloro-4-[(2-chloro-5-fluorophenyl)methyl-[(3S)-1-(2-hydroxy-2-methylbutanoyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESCCC(C)(O)C(=O)N1CC[C@H](N(Cc2cc(F)ccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C23H24Cl2FN3O2/c1-3-23(2,31)22(30)28-9-8-19(14-28)29(13-16-10-17(26)5-7-20(16)24)18-6-4-15(12-27)21(25)11-18/h4-7,10-11,19,31H,3,8-9,13-14H2,1-2H3/t19-,23?/m0/s1
InChIKeyGXNWLOKTEAFYQL-HSTJUUNISA-N
XLogP4.77
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-[(2-chloro-5-fluorophenyl)methyl-[(3S)-1-(2-hydroxy-2-methylbutanoyl)pyrrolidin-3-yl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-chloro-5-fluorophenyl)methyl-[(3S)-1-(2-hydroxy-2-methylbutanoyl)pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-chloro-5-fluorophenyl)methyl-[(3S)-1-(2-hydroxy-2-methylbutanoyl)pyrrolidin-3-yl]amino]benzonitrile (CID 143704314) is 2-chloro-4-[(2-chloro-5-fluorophenyl)methyl-[(3S)-1-(2-hydroxy-2-methylbutanoyl)pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-chloro-5-fluorophenyl)methyl-[(3S)-1-(2-hydroxy-2-methylbutanoyl)pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-chloro-5-fluorophenyl)methyl-[(3S)-1-(2-hydroxy-2-methylbutanoyl)pyrrolidin-3-yl]amino]benzonitrile is CCC(C)(O)C(=O)N1CC[C@H](N(Cc2cc(F)ccc2Cl)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[(2-chloro-5-fluorophenyl)methyl-[(3S)-1-(2-hydroxy-2-methylbutanoyl)pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is GXNWLOKTEAFYQL-HSTJUUNISA-N. The full InChI is InChI=1S/C23H24Cl2FN3O2/c1-3-23(2,31)22(30)28-9-8-19(14-28)29(13-16-10-17(26)5-7-20(16)24)18-6-4-15(12-27)21(25)11-18/h4-7,10-11,19,31H,3,8-9,13-14H2,1-2H3/t19-,23?/m0/s1.
What are the key properties of 2-chloro-4-[(2-chloro-5-fluorophenyl)methyl-[(3S)-1-(2-hydroxy-2-methylbutanoyl)pyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(2-chloro-5-fluorophenyl)methyl-[(3S)-1-(2-hydroxy-2-methylbutanoyl)pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 464.37 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-chloro-5-fluorophenyl)methyl-[(3S)-1-(2-hydroxy-2-methylbutanoyl)pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 143704314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).