3-[3-[[2-[4-(5-chloro-3-pyridinyl)-2,5-difluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid

C28H27ClF2N2O3 — CID 121426888

IUPAC3-[3-[[2-[4-(5-chloro-3-pyridinyl)-2,5-difluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1NC(=O)C(c1cc(F)c(-c2cncc(Cl)c2)cc1F)C1CCCC1
InChIInChI=1S/C28H27ClF2N2O3/c1-16-17(9-10-26(34)35)7-4-8-25(16)33-28(36)27(18-5-2-3-6-18)22-13-23(30)21(12-24(22)31)19-11-20(29)15-32-14-19/h4,7-8,11-15,18,27H,2-3,5-6,9-10H2,1H3,(H,33,36)(H,34,35)
InChIKeyDTSMSQVJQWGIJS-UHFFFAOYSA-N
MW512.98 g/mol
LogP6.92
Rot. Bonds8

About 3-[3-[[2-[4-(5-chloro-3-pyridinyl)-2,5-difluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid

3-[3-[[2-[4-(5-chloro-3-pyridinyl)-2,5-difluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid (PubChem CID 121426888) has the molecular formula C28H27ClF2N2O3 and a molecular weight of 512.98 g/mol. Its IUPAC name is 3-[3-[[2-[4-(5-chloro-3-pyridinyl)-2,5-difluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-[4-(5-chloro-3-pyridinyl)-2,5-difluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid
PubChem CID121426888
Molecular FormulaC28H27ClF2N2O3
Molecular Weight512.98 g/mol
Exact Mass512.17
IUPAC Name3-[3-[[2-[4-(5-chloro-3-pyridinyl)-2,5-difluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1NC(=O)C(c1cc(F)c(-c2cncc(Cl)c2)cc1F)C1CCCC1
InChIInChI=1S/C28H27ClF2N2O3/c1-16-17(9-10-26(34)35)7-4-8-25(16)33-28(36)27(18-5-2-3-6-18)22-13-23(30)21(12-24(22)31)19-11-20(29)15-32-14-19/h4,7-8,11-15,18,27H,2-3,5-6,9-10H2,1H3,(H,33,36)(H,34,35)
InChIKeyDTSMSQVJQWGIJS-UHFFFAOYSA-N
XLogP6.92
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.98
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[3-[[2-[4-(5-chloro-3-pyridinyl)-2,5-difluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[3-[[(2R)-2-[4-(5-chloro-3-pyridinyl)-2,5-difluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid
CID 121417219
3-[3-[[2-[2-chloro-4-(5-chloro-3-pyridinyl)-5-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid
CID 121426916
3-[3-[[2-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid
CID 121426960
3-[3-[[2-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid;ethane
CID 145102022
3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclohexylacetyl]amino]-2-methylphenyl]propanoic acid
CID 121426962
3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopropylacetyl]amino]-2-methylphenyl]propanoic acid
CID 121417224
3-[3-[[2-cyclopentyl-2-[4-(5-fluoro-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 121426879
3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-(1-methyl-2-oxopyrrolidin-3-yl)acetyl]amino]-2-methylphenyl]propanoic acid
CID 155529702
3-[3-[[(2R)-2-cyclopentyl-2-[4-(5-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 121417074
3-[3-[[2-cyclobutyl-2-[3-fluoro-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 121417031
(2S)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]-2-methylpropanoic acid
CID 121417048
(2R)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]-2-methylpropanoic acid
CID 121417195

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[4-(5-chloro-3-pyridinyl)-2,5-difluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-[4-(5-chloro-3-pyridinyl)-2,5-difluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid (CID 121426888) is 3-[3-[[2-[4-(5-chloro-3-pyridinyl)-2,5-difluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-[4-(5-chloro-3-pyridinyl)-2,5-difluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-[4-(5-chloro-3-pyridinyl)-2,5-difluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid is Cc1c(CCC(=O)O)cccc1NC(=O)C(c1cc(F)c(-c2cncc(Cl)c2)cc1F)C1CCCC1.
What is the InChIKey of 3-[3-[[2-[4-(5-chloro-3-pyridinyl)-2,5-difluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid?
The InChIKey is DTSMSQVJQWGIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N2O3/c1-16-17(9-10-26(34)35)7-4-8-25(16)33-28(36)27(18-5-2-3-6-18)22-13-23(30)21(12-24(22)31)19-11-20(29)15-32-14-19/h4,7-8,11-15,18,27H,2-3,5-6,9-10H2,1H3,(H,33,36)(H,34,35).
What are the key properties of 3-[3-[[2-[4-(5-chloro-3-pyridinyl)-2,5-difluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid?
3-[3-[[2-[4-(5-chloro-3-pyridinyl)-2,5-difluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid has a molecular weight of 512.98 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[4-(5-chloro-3-pyridinyl)-2,5-difluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 121426888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).