ethyl 3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine-1-carboxylate;3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine

C41H38F2N4O2 — CID 159681518

IUPACethyl 3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine-1-carboxylate;3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine
SMILESCCOC(=O)c1c(-c2ccncc2)c(-c2ccc(F)cc2)n2c1CCCC2.Fc1ccc(-c2c(-c3ccncc3)cc3n2CCCC3)cc1
InChIInChI=1S/C22H21FN2O2.C19H17FN2/c1-2-27-22(26)20-18-5-3-4-14-25(18)21(16-6-8-17(23)9-7-16)19(20)15-10-12-24-13-11-15;20-16-6-4-15(5-7-16)19-18(14-8-10-21-11-9-14)13-17-3-1-2-12-22(17)19/h6-13H,2-5,14H2,1H3;4-11,13H,1-3,12H2
InChIKeyMVGLWPPMDDPQSB-UHFFFAOYSA-N
MW656.78 g/mol
LogP9.56
Rot. Bonds6

About ethyl 3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine-1-carboxylate;3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine

ethyl 3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine-1-carboxylate;3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine (PubChem CID 159681518) has the molecular formula C41H38F2N4O2 and a molecular weight of 656.78 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine-1-carboxylate;3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine-1-carboxylate;3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine
PubChem CID159681518
Molecular FormulaC41H38F2N4O2
Molecular Weight656.78 g/mol
Exact Mass656.30
IUPAC Nameethyl 3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine-1-carboxylate;3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine
SMILESCCOC(=O)c1c(-c2ccncc2)c(-c2ccc(F)cc2)n2c1CCCC2.Fc1ccc(-c2c(-c3ccncc3)cc3n2CCCC3)cc1
InChIInChI=1S/C22H21FN2O2.C19H17FN2/c1-2-27-22(26)20-18-5-3-4-14-25(18)21(16-6-8-17(23)9-7-16)19(20)15-10-12-24-13-11-15;20-16-6-4-15(5-7-16)19-18(14-8-10-21-11-9-14)13-17-3-1-2-12-22(17)19/h6-13H,2-5,14H2,1H3;4-11,13H,1-3,12H2
InChIKeyMVGLWPPMDDPQSB-UHFFFAOYSA-N
XLogP9.56
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine-1-carboxylate;3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine with MolForge

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Related Compounds

(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate
CID 118436458
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indole-3-carboxylate
CID 118436466
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)indole-3-carboxylate
CID 118436477
(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate
CID 118436562
(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)indole-3-carboxylate
CID 118436580
(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate
CID 118436634
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2-fluoroethyl)indole-3-carboxylate
CID 118436681
Ethyl 2-(4-fluorophenyl)indolizine-1-carboxylate
CID 1491186
Ethyl 2-phenylindolizine-1-carboxylate
CID 3540091
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate
CID 118436212
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-methylindole-3-carboxylate
CID 44287890
Methyl 2-phenyl-5-(2-pyridinyl)-1-indolizinecarboxylate
CID 24209027

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine-1-carboxylate;3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine?
The IUPAC name of ethyl 3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine-1-carboxylate;3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine (CID 159681518) is ethyl 3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine-1-carboxylate;3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine-1-carboxylate;3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine-1-carboxylate;3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine is CCOC(=O)c1c(-c2ccncc2)c(-c2ccc(F)cc2)n2c1CCCC2.Fc1ccc(-c2c(-c3ccncc3)cc3n2CCCC3)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine-1-carboxylate;3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine?
The InChIKey is MVGLWPPMDDPQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2.C19H17FN2/c1-2-27-22(26)20-18-5-3-4-14-25(18)21(16-6-8-17(23)9-7-16)19(20)15-10-12-24-13-11-15;20-16-6-4-15(5-7-16)19-18(14-8-10-21-11-9-14)13-17-3-1-2-12-22(17)19/h6-13H,2-5,14H2,1H3;4-11,13H,1-3,12H2.
What are the key properties of ethyl 3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine-1-carboxylate;3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine?
ethyl 3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine-1-carboxylate;3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine has a molecular weight of 656.78 g/mol, XLogP of 9.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine-1-carboxylate;3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine is sourced from PubChem (CID 159681518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).