1-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid

C23H24ClFN2O4 — CID 70033124

IUPAC1-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid
SMILESCC1=CCC(C(=O)O)=C(C)N1C(=O)OC1CC(CCC#N)C(c2c(F)cccc2Cl)C1
InChIInChI=1S/C23H24ClFN2O4/c1-13-8-9-17(22(28)29)14(2)27(13)23(30)31-16-11-15(5-4-10-26)18(12-16)21-19(24)6-3-7-20(21)25/h3,6-8,15-16,18H,4-5,9,11-12H2,1-2H3,(H,28,29)
InChIKeyUQCAEQRZODUTJY-UHFFFAOYSA-N
MW446.91 g/mol
LogP5.75
Rot. Bonds5

About 1-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid

1-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid (PubChem CID 70033124) has the molecular formula C23H24ClFN2O4 and a molecular weight of 446.91 g/mol. Its IUPAC name is 1-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid
PubChem CID70033124
Molecular FormulaC23H24ClFN2O4
Molecular Weight446.91 g/mol
Exact Mass446.14
IUPAC Name1-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid
SMILESCC1=CCC(C(=O)O)=C(C)N1C(=O)OC1CC(CCC#N)C(c2c(F)cccc2Cl)C1
InChIInChI=1S/C23H24ClFN2O4/c1-13-8-9-17(22(28)29)14(2)27(13)23(30)31-16-11-15(5-4-10-26)18(12-16)21-19(24)6-3-7-20(21)25/h3,6-8,15-16,18H,4-5,9,11-12H2,1-2H3,(H,28,29)
InChIKeyUQCAEQRZODUTJY-UHFFFAOYSA-N
XLogP5.75
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 ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid?
The IUPAC name of 1-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid (CID 70033124) is 1-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid is CC1=CCC(C(=O)O)=C(C)N1C(=O)OC1CC(CCC#N)C(c2c(F)cccc2Cl)C1.
What is the InChIKey of 1-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid?
The InChIKey is UQCAEQRZODUTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O4/c1-13-8-9-17(22(28)29)14(2)27(13)23(30)31-16-11-15(5-4-10-26)18(12-16)21-19(24)6-3-7-20(21)25/h3,6-8,15-16,18H,4-5,9,11-12H2,1-2H3,(H,28,29).
What are the key properties of 1-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid?
1-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid has a molecular weight of 446.91 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloro-6-fluorophenyl)-4-(2-cyanoethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 70033124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).