[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate

C15H15Cl3N4O3 — CID 7633792

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESN#CC1(NC(=O)COC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)CCCCC1
InChIInChI=1S/C15H15Cl3N4O3/c16-9-11(20)10(17)13(18)21-12(9)14(24)25-6-8(23)22-15(7-19)4-2-1-3-5-15/h1-6H2,(H2,20,21)(H,22,23)
InChIKeyOKSPEZXYTXKBPF-UHFFFAOYSA-N
MW405.67 g/mol
LogP3.12
Rot. Bonds4

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate (PubChem CID 7633792) has the molecular formula C15H15Cl3N4O3 and a molecular weight of 405.67 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
PubChem CID7633792
Molecular FormulaC15H15Cl3N4O3
Molecular Weight405.67 g/mol
Exact Mass404.02
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESN#CC1(NC(=O)COC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)CCCCC1
InChIInChI=1S/C15H15Cl3N4O3/c16-9-11(20)10(17)13(18)21-12(9)14(24)25-6-8(23)22-15(7-19)4-2-1-3-5-15/h1-6H2,(H2,20,21)(H,22,23)
InChIKeyOKSPEZXYTXKBPF-UHFFFAOYSA-N
XLogP3.12
TPSA118.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.67
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-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

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783889
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 7838701
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate
CID 26039921
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620571
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377287
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691000
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904455
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834014
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate
CID 7476853
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 7786656
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9111333
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 8607284

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate (CID 7633792) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate is N#CC1(NC(=O)COC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The InChIKey is OKSPEZXYTXKBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl3N4O3/c16-9-11(20)10(17)13(18)21-12(9)14(24)25-6-8(23)22-15(7-19)4-2-1-3-5-15/h1-6H2,(H2,20,21)(H,22,23).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate has a molecular weight of 405.67 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate is sourced from PubChem (CID 7633792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).