3-[3-[[2-[1-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]cyclopentyl]acetyl]amino]-5-fluoro-2-methylphenyl]propanoic acid

C29H30ClFN2O3 — CID 121416994

IUPAC3-[3-[[2-[1-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]cyclopentyl]acetyl]amino]-5-fluoro-2-methylphenyl]propanoic acid
SMILESCc1ncc(-c2ccc(C3(CC(=O)Nc4cc(F)cc(CCC(=O)O)c4C)CCCC3)cc2)cc1Cl
InChIInChI=1S/C29H30ClFN2O3/c1-18-21(7-10-28(35)36)13-24(31)15-26(18)33-27(34)16-29(11-3-4-12-29)23-8-5-20(6-9-23)22-14-25(30)19(2)32-17-22/h5-6,8-9,13-15,17H,3-4,7,10-12,16H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyMMCCXYFMRLBNDU-UHFFFAOYSA-N
MW509.02 g/mol
LogP7.02
Rot. Bonds8

About 3-[3-[[2-[1-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]cyclopentyl]acetyl]amino]-5-fluoro-2-methylphenyl]propanoic acid

3-[3-[[2-[1-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]cyclopentyl]acetyl]amino]-5-fluoro-2-methylphenyl]propanoic acid (PubChem CID 121416994) has the molecular formula C29H30ClFN2O3 and a molecular weight of 509.02 g/mol. Its IUPAC name is 3-[3-[[2-[1-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]cyclopentyl]acetyl]amino]-5-fluoro-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-[1-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]cyclopentyl]acetyl]amino]-5-fluoro-2-methylphenyl]propanoic acid
PubChem CID121416994
Molecular FormulaC29H30ClFN2O3
Molecular Weight509.02 g/mol
Exact Mass508.19
IUPAC Name3-[3-[[2-[1-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]cyclopentyl]acetyl]amino]-5-fluoro-2-methylphenyl]propanoic acid
SMILESCc1ncc(-c2ccc(C3(CC(=O)Nc4cc(F)cc(CCC(=O)O)c4C)CCCC3)cc2)cc1Cl
InChIInChI=1S/C29H30ClFN2O3/c1-18-21(7-10-28(35)36)13-24(31)15-26(18)33-27(34)16-29(11-3-4-12-29)23-8-5-20(6-9-23)22-14-25(30)19(2)32-17-22/h5-6,8-9,13-15,17H,3-4,7,10-12,16H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyMMCCXYFMRLBNDU-UHFFFAOYSA-N
XLogP7.02
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.02
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[[2-[1-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]cyclopentyl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 121417269
3-[4-[(5-fluoro-1-methoxycarbonyl-2,2-dimethyl-3H-indol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
CID 58566379
3-[3-[[2-cyclopentyl-2-[4-(5-fluoro-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 121426879
N-methyl-2-[1-(4-methylphenyl)cyclopentyl]acetamide
CID 59020002
N-(5-methyl-1H-pyrazol-3-yl)-2-(1-phenylcyclopropyl)acetamide
CID 167932932
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
2-[1-(4-fluorophenyl)cyclobutyl]-N-quinolin-8-ylacetamide
CID 132572979
3-(2-chloro-5-fluoro-3-pyridinyl)propanoic acid
CID 162738083
2-(1-aminocyclopentyl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 64683745
1-[2-[(2-methyl-3-pyridinyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 79041898
2-(2-chloro-5-fluorophenyl)-N-[4-(2-methyl-4-pyridinyl)phenyl]acetamide
CID 67308080

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[1-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]cyclopentyl]acetyl]amino]-5-fluoro-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-[1-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]cyclopentyl]acetyl]amino]-5-fluoro-2-methylphenyl]propanoic acid (CID 121416994) is 3-[3-[[2-[1-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]cyclopentyl]acetyl]amino]-5-fluoro-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-[1-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]cyclopentyl]acetyl]amino]-5-fluoro-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-[1-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]cyclopentyl]acetyl]amino]-5-fluoro-2-methylphenyl]propanoic acid is Cc1ncc(-c2ccc(C3(CC(=O)Nc4cc(F)cc(CCC(=O)O)c4C)CCCC3)cc2)cc1Cl.
What is the InChIKey of 3-[3-[[2-[1-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]cyclopentyl]acetyl]amino]-5-fluoro-2-methylphenyl]propanoic acid?
The InChIKey is MMCCXYFMRLBNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN2O3/c1-18-21(7-10-28(35)36)13-24(31)15-26(18)33-27(34)16-29(11-3-4-12-29)23-8-5-20(6-9-23)22-14-25(30)19(2)32-17-22/h5-6,8-9,13-15,17H,3-4,7,10-12,16H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 3-[3-[[2-[1-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]cyclopentyl]acetyl]amino]-5-fluoro-2-methylphenyl]propanoic acid?
3-[3-[[2-[1-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]cyclopentyl]acetyl]amino]-5-fluoro-2-methylphenyl]propanoic acid has a molecular weight of 509.02 g/mol, XLogP of 7.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[1-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]cyclopentyl]acetyl]amino]-5-fluoro-2-methylphenyl]propanoic acid is sourced from PubChem (CID 121416994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).