tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-propan-2-ylpyridine-3-carboxylate

C25H31ClN2O2 — CID 69447887

IUPACtert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-propan-2-ylpyridine-3-carboxylate
SMILESCC(C)c1nc(CC(C)(C)C)c(C#N)c(-c2ccc(Cl)cc2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C25H31ClN2O2/c1-15(2)22-21(23(29)30-25(6,7)8)20(16-9-11-17(26)12-10-16)18(14-27)19(28-22)13-24(3,4)5/h9-12,15H,13H2,1-8H3
InChIKeyHOEPVBQHVOFRIH-UHFFFAOYSA-N
MW426.99 g/mol
LogP6.94
Rot. Bonds4

About tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-propan-2-ylpyridine-3-carboxylate

tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-propan-2-ylpyridine-3-carboxylate (PubChem CID 69447887) has the molecular formula C25H31ClN2O2 and a molecular weight of 426.99 g/mol. Its IUPAC name is tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-propan-2-ylpyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-propan-2-ylpyridine-3-carboxylate
PubChem CID69447887
Molecular FormulaC25H31ClN2O2
Molecular Weight426.99 g/mol
Exact Mass426.21
IUPAC Nametert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-propan-2-ylpyridine-3-carboxylate
SMILESCC(C)c1nc(CC(C)(C)C)c(C#N)c(-c2ccc(Cl)cc2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C25H31ClN2O2/c1-15(2)22-21(23(29)30-25(6,7)8)20(16-9-11-17(26)12-10-16)18(14-27)19(28-22)13-24(3,4)5/h9-12,15H,13H2,1-8H3
InChIKeyHOEPVBQHVOFRIH-UHFFFAOYSA-N
XLogP6.94
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.99
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-propan-2-ylpyridine-3-carboxylate 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

tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methylpyridine-3-carboxylate
CID 69446692
tert-butyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylate
CID 69451523
tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate
CID 51050834
tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylate
CID 51050836
(2S)-2-[7-(4-chlorophenyl)-4-cyano-2,5-dimethyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71003633
5-(aminomethyl)-4-(4-chlorophenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride
CID 69447430
tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 69442733
ethyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-phenylpyridine-3-carboxylate
CID 69445356
ethyl 4-(4-chlorophenyl)-5-cyano-2-hydroxy-6-sulfanylidene-1H-pyridine-3-carboxylate
CID 176980515
tert-butyl 5,6-bis(4-chlorophenyl)-3-[(2-methylpropylamino)carbamoyl]pyrazine-2-carboxylate
CID 69458691
tert-butyl 3-chloro-6-cyanopyridine-2-carboxylate
CID 163275997
ethyl 2-(4-chlorophenyl)-4-(cyclopropylmethoxy)-6-propan-2-ylpyrimidine-5-carboxylate
CID 70256806

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-propan-2-ylpyridine-3-carboxylate?
The IUPAC name of tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-propan-2-ylpyridine-3-carboxylate (CID 69447887) is tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-propan-2-ylpyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-propan-2-ylpyridine-3-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-propan-2-ylpyridine-3-carboxylate is CC(C)c1nc(CC(C)(C)C)c(C#N)c(-c2ccc(Cl)cc2)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-propan-2-ylpyridine-3-carboxylate?
The InChIKey is HOEPVBQHVOFRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O2/c1-15(2)22-21(23(29)30-25(6,7)8)20(16-9-11-17(26)12-10-16)18(14-27)19(28-22)13-24(3,4)5/h9-12,15H,13H2,1-8H3.
What are the key properties of tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-propan-2-ylpyridine-3-carboxylate?
tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-propan-2-ylpyridine-3-carboxylate has a molecular weight of 426.99 g/mol, XLogP of 6.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-propan-2-ylpyridine-3-carboxylate is sourced from PubChem (CID 69447887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).