methyl 3-(2-chloro-3-pyridinyl)-2-(trifluoromethyl)-5,6-dihydroindolizine-1-carboxylate

C16H12ClF3N2O2 — CID 22012129

IUPACmethyl 3-(2-chloro-3-pyridinyl)-2-(trifluoromethyl)-5,6-dihydroindolizine-1-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)c(-c2cccnc2Cl)n2c1C=CCC2
InChIInChI=1S/C16H12ClF3N2O2/c1-24-15(23)11-10-6-2-3-8-22(10)13(12(11)16(18,19)20)9-5-4-7-21-14(9)17/h2,4-7H,3,8H2,1H3
InChIKeyATYCVITXPZVFMO-UHFFFAOYSA-N
MW356.73 g/mol
LogP4.43
Rot. Bonds2

About methyl 3-(2-chloro-3-pyridinyl)-2-(trifluoromethyl)-5,6-dihydroindolizine-1-carboxylate

methyl 3-(2-chloro-3-pyridinyl)-2-(trifluoromethyl)-5,6-dihydroindolizine-1-carboxylate (PubChem CID 22012129) has the molecular formula C16H12ClF3N2O2 and a molecular weight of 356.73 g/mol. Its IUPAC name is methyl 3-(2-chloro-3-pyridinyl)-2-(trifluoromethyl)-5,6-dihydroindolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-3-pyridinyl)-2-(trifluoromethyl)-5,6-dihydroindolizine-1-carboxylate
PubChem CID22012129
Molecular FormulaC16H12ClF3N2O2
Molecular Weight356.73 g/mol
Exact Mass356.05
IUPAC Namemethyl 3-(2-chloro-3-pyridinyl)-2-(trifluoromethyl)-5,6-dihydroindolizine-1-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)c(-c2cccnc2Cl)n2c1C=CCC2
InChIInChI=1S/C16H12ClF3N2O2/c1-24-15(23)11-10-6-2-3-8-22(10)13(12(11)16(18,19)20)9-5-4-7-21-14(9)17/h2,4-7H,3,8H2,1H3
InChIKeyATYCVITXPZVFMO-UHFFFAOYSA-N
XLogP4.43
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.73
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-(2-chloro-3-pyridinyl)-2-(trifluoromethyl)-5,6-dihydroindolizine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-3-pyridinyl)-2-(trifluoromethyl)-5,6-dihydroindolizine-1-carboxylate?
The IUPAC name of methyl 3-(2-chloro-3-pyridinyl)-2-(trifluoromethyl)-5,6-dihydroindolizine-1-carboxylate (CID 22012129) is methyl 3-(2-chloro-3-pyridinyl)-2-(trifluoromethyl)-5,6-dihydroindolizine-1-carboxylate.
What is the SMILES notation for methyl 3-(2-chloro-3-pyridinyl)-2-(trifluoromethyl)-5,6-dihydroindolizine-1-carboxylate?
The canonical SMILES for methyl 3-(2-chloro-3-pyridinyl)-2-(trifluoromethyl)-5,6-dihydroindolizine-1-carboxylate is COC(=O)c1c(C(F)(F)F)c(-c2cccnc2Cl)n2c1C=CCC2.
What is the InChIKey of methyl 3-(2-chloro-3-pyridinyl)-2-(trifluoromethyl)-5,6-dihydroindolizine-1-carboxylate?
The InChIKey is ATYCVITXPZVFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O2/c1-24-15(23)11-10-6-2-3-8-22(10)13(12(11)16(18,19)20)9-5-4-7-21-14(9)17/h2,4-7H,3,8H2,1H3.
What are the key properties of methyl 3-(2-chloro-3-pyridinyl)-2-(trifluoromethyl)-5,6-dihydroindolizine-1-carboxylate?
methyl 3-(2-chloro-3-pyridinyl)-2-(trifluoromethyl)-5,6-dihydroindolizine-1-carboxylate has a molecular weight of 356.73 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-3-pyridinyl)-2-(trifluoromethyl)-5,6-dihydroindolizine-1-carboxylate is sourced from PubChem (CID 22012129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).