4-(2-chloro-6-fluorophenyl)-5-(2-cyanoethyl)-1-cyclopentyloxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid

C23H24ClFN2O4 — CID 22988168

IUPAC4-(2-chloro-6-fluorophenyl)-5-(2-cyanoethyl)-1-cyclopentyloxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid
SMILESCC1=C(CCC#N)C(c2c(F)cccc2Cl)C(C(=O)O)=C(C)N1C(=O)OC1CCCC1
InChIInChI=1S/C23H24ClFN2O4/c1-13-16(9-6-12-26)20(21-17(24)10-5-11-18(21)25)19(22(28)29)14(2)27(13)23(30)31-15-7-3-4-8-15/h5,10-11,15,20H,3-4,6-9H2,1-2H3,(H,28,29)
InChIKeyMYKWLORDOADELP-UHFFFAOYSA-N
MW446.91 g/mol
LogP5.89
Rot. Bonds5

About 4-(2-chloro-6-fluorophenyl)-5-(2-cyanoethyl)-1-cyclopentyloxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid

4-(2-chloro-6-fluorophenyl)-5-(2-cyanoethyl)-1-cyclopentyloxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid (PubChem CID 22988168) has the molecular formula C23H24ClFN2O4 and a molecular weight of 446.91 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-5-(2-cyanoethyl)-1-cyclopentyloxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-5-(2-cyanoethyl)-1-cyclopentyloxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid
PubChem CID22988168
Molecular FormulaC23H24ClFN2O4
Molecular Weight446.91 g/mol
Exact Mass446.14
IUPAC Name4-(2-chloro-6-fluorophenyl)-5-(2-cyanoethyl)-1-cyclopentyloxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid
SMILESCC1=C(CCC#N)C(c2c(F)cccc2Cl)C(C(=O)O)=C(C)N1C(=O)OC1CCCC1
InChIInChI=1S/C23H24ClFN2O4/c1-13-16(9-6-12-26)20(21-17(24)10-5-11-18(21)25)19(22(28)29)14(2)27(13)23(30)31-15-7-3-4-8-15/h5,10-11,15,20H,3-4,6-9H2,1-2H3,(H,28,29)
InChIKeyMYKWLORDOADELP-UHFFFAOYSA-N
XLogP5.89
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.91
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2-chloro-6-fluorophenyl)-5-(2-cyanoethyl)-1-cyclopentyloxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-(2-Chloro-6-fluorophenyl)-3-cyclopentyloxycarbonyl-1,4-dihydro-2,6-dimethylpyridine-5-carboxylic acid
CID 15285434
2-Cyanoethyl cyclopentyl 4-(2-chloro-6-fluorophenyl)-1,4-dihydro-2,6-dimethylpyridine-3,5-dicarboxylate
CID 18784811
4-(2-Chloro-6-fluorophenyl)-5-(cyclopentylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 20658435
4-(2-Chloro-6-fluorophenyl)-5-(cyclopentylperoxymethyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 21364278
4-(2-chloro-6-fluorophenyl)-5-cyclopentyloxycarbonyl-1-(2-fluoroethyl)-2,6-dimethyl-4H-pyridine-3-carboxylic acid
CID 53673188
4-(2-Chloro-6-fluorophenyl)-5-(2-cyano-1-ethylcyclopentyl)oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 69945437
4-(2-Chloro-6-fluorophenyl)-5-[1-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 70033121
5-[3-(2-Chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 70033122
1-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid
CID 70033124
2,2-dimethylpropyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-ethyl-1,6-dimethyl-4H-pyridine-3-carboxylate
CID 70323106
4-(2-Chloro-6-fluorophenyl)-3-(cyclopentylperoxymethyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid
CID 90873816
4-(2-Chlorophenyl)-5-(1-cyanopropoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 141542042

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)-5-(2-cyanoethyl)-1-cyclopentyloxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-5-(2-cyanoethyl)-1-cyclopentyloxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid (CID 22988168) is 4-(2-chloro-6-fluorophenyl)-5-(2-cyanoethyl)-1-cyclopentyloxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-5-(2-cyanoethyl)-1-cyclopentyloxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-5-(2-cyanoethyl)-1-cyclopentyloxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid is CC1=C(CCC#N)C(c2c(F)cccc2Cl)C(C(=O)O)=C(C)N1C(=O)OC1CCCC1.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-5-(2-cyanoethyl)-1-cyclopentyloxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid?
The InChIKey is MYKWLORDOADELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O4/c1-13-16(9-6-12-26)20(21-17(24)10-5-11-18(21)25)19(22(28)29)14(2)27(13)23(30)31-15-7-3-4-8-15/h5,10-11,15,20H,3-4,6-9H2,1-2H3,(H,28,29).
What are the key properties of 4-(2-chloro-6-fluorophenyl)-5-(2-cyanoethyl)-1-cyclopentyloxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid?
4-(2-chloro-6-fluorophenyl)-5-(2-cyanoethyl)-1-cyclopentyloxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid has a molecular weight of 446.91 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)-5-(2-cyanoethyl)-1-cyclopentyloxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 22988168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).