3-[3-[[2-[4-[5-(2-chloropropyl)-3-pyridinyl]-3-fluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid

C33H38ClFN2O3 — CID 121426934

IUPAC3-[3-[[2-[4-[5-(2-chloropropyl)-3-pyridinyl]-3-fluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1cccc(NC(=O)C(c2ccc(-c3cncc(CC(C)Cl)c3)c(F)c2)C2CCCC2)c1C
InChIInChI=1S/C33H38ClFN2O3/c1-4-23(17-31(38)39)27-10-7-11-30(21(27)3)37-33(40)32(24-8-5-6-9-24)25-12-13-28(29(35)16-25)26-15-22(14-20(2)34)18-36-19-26/h7,10-13,15-16,18-20,23-24,32H,4-6,8-9,14,17H2,1-3H3,(H,37,40)(H,38,39)
InChIKeyYADMVWOGFIJIBT-UHFFFAOYSA-N
MW565.13 g/mol
LogP8.25
Rot. Bonds11

About 3-[3-[[2-[4-[5-(2-chloropropyl)-3-pyridinyl]-3-fluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid

3-[3-[[2-[4-[5-(2-chloropropyl)-3-pyridinyl]-3-fluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid (PubChem CID 121426934) has the molecular formula C33H38ClFN2O3 and a molecular weight of 565.13 g/mol. Its IUPAC name is 3-[3-[[2-[4-[5-(2-chloropropyl)-3-pyridinyl]-3-fluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid.

Molecular Properties

Compound Name3-[3-[[2-[4-[5-(2-chloropropyl)-3-pyridinyl]-3-fluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid
PubChem CID121426934
Molecular FormulaC33H38ClFN2O3
Molecular Weight565.13 g/mol
Exact Mass564.26
IUPAC Name3-[3-[[2-[4-[5-(2-chloropropyl)-3-pyridinyl]-3-fluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1cccc(NC(=O)C(c2ccc(-c3cncc(CC(C)Cl)c3)c(F)c2)C2CCCC2)c1C
InChIInChI=1S/C33H38ClFN2O3/c1-4-23(17-31(38)39)27-10-7-11-30(21(27)3)37-33(40)32(24-8-5-6-9-24)25-12-13-28(29(35)16-25)26-15-22(14-20(2)34)18-36-19-26/h7,10-13,15-16,18-20,23-24,32H,4-6,8-9,14,17H2,1-3H3,(H,37,40)(H,38,39)
InChIKeyYADMVWOGFIJIBT-UHFFFAOYSA-N
XLogP8.25
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.13
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[3-[[2-[4-[5-(2-chloropropyl)-3-pyridinyl]-3-fluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[3-[[2-cyclopentyl-2-[3-fluoro-4-[5-(2-methylpropyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]pentanoic acid
CID 121417193
(3S)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid
CID 121417237
3-[3-[[2-cyclopentyl-2-[4-(5-ethyl-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]butanoic acid
CID 121426864
3-[3-[[2-cyclopentyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]-3-cyclopropylpropanoic acid
CID 121426862
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)-2,5-difluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid
CID 121426888
3-[3-[[(2R)-2-[4-(5-chloro-3-pyridinyl)-2,5-difluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid
CID 121417219
3-[3-[[2-cyclobutyl-2-[3-fluoro-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 121417031
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-6-methyl-3-pyridinyl)phenyl]-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoic acid;ethane
CID 145102010
(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-(2-chloropropyl)-3-pyridinyl]-3-fluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid?
The IUPAC name of 3-[3-[[2-[4-[5-(2-chloropropyl)-3-pyridinyl]-3-fluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid (CID 121426934) is 3-[3-[[2-[4-[5-(2-chloropropyl)-3-pyridinyl]-3-fluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid.
What is the SMILES notation for 3-[3-[[2-[4-[5-(2-chloropropyl)-3-pyridinyl]-3-fluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid?
The canonical SMILES for 3-[3-[[2-[4-[5-(2-chloropropyl)-3-pyridinyl]-3-fluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid is CCC(CC(=O)O)c1cccc(NC(=O)C(c2ccc(-c3cncc(CC(C)Cl)c3)c(F)c2)C2CCCC2)c1C.
What is the InChIKey of 3-[3-[[2-[4-[5-(2-chloropropyl)-3-pyridinyl]-3-fluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid?
The InChIKey is YADMVWOGFIJIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClFN2O3/c1-4-23(17-31(38)39)27-10-7-11-30(21(27)3)37-33(40)32(24-8-5-6-9-24)25-12-13-28(29(35)16-25)26-15-22(14-20(2)34)18-36-19-26/h7,10-13,15-16,18-20,23-24,32H,4-6,8-9,14,17H2,1-3H3,(H,37,40)(H,38,39).
What are the key properties of 3-[3-[[2-[4-[5-(2-chloropropyl)-3-pyridinyl]-3-fluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid?
3-[3-[[2-[4-[5-(2-chloropropyl)-3-pyridinyl]-3-fluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid has a molecular weight of 565.13 g/mol, XLogP of 8.25, 11 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-(2-chloropropyl)-3-pyridinyl]-3-fluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid is sourced from PubChem (CID 121426934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).