ethyl 3-pyridin-3-yl-7-[[4-(4,4,4-trifluoro-3-hydroxybutyl)triazol-4-yl]methyl]indolizine-2-carboxylate

C23H22F3N5O3 — CID 67036507

IUPACethyl 3-pyridin-3-yl-7-[[4-(4,4,4-trifluoro-3-hydroxybutyl)triazol-4-yl]methyl]indolizine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(CC3(CCC(O)C(F)(F)F)C=NN=N3)ccn2c1-c1cccnc1
InChIInChI=1S/C23H22F3N5O3/c1-2-34-21(33)18-11-17-10-15(6-9-31(17)20(18)16-4-3-8-27-13-16)12-22(14-28-30-29-22)7-5-19(32)23(24,25)26/h3-4,6,8-11,13-14,19,32H,2,5,7,12H2,1H3
InChIKeyDYEBYWJUENJUNG-UHFFFAOYSA-N
MW473.46 g/mol
LogP4.61
Rot. Bonds8

About ethyl 3-pyridin-3-yl-7-[[4-(4,4,4-trifluoro-3-hydroxybutyl)triazol-4-yl]methyl]indolizine-2-carboxylate

ethyl 3-pyridin-3-yl-7-[[4-(4,4,4-trifluoro-3-hydroxybutyl)triazol-4-yl]methyl]indolizine-2-carboxylate (PubChem CID 67036507) has the molecular formula C23H22F3N5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is ethyl 3-pyridin-3-yl-7-[[4-(4,4,4-trifluoro-3-hydroxybutyl)triazol-4-yl]methyl]indolizine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-pyridin-3-yl-7-[[4-(4,4,4-trifluoro-3-hydroxybutyl)triazol-4-yl]methyl]indolizine-2-carboxylate
PubChem CID67036507
Molecular FormulaC23H22F3N5O3
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC Nameethyl 3-pyridin-3-yl-7-[[4-(4,4,4-trifluoro-3-hydroxybutyl)triazol-4-yl]methyl]indolizine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(CC3(CCC(O)C(F)(F)F)C=NN=N3)ccn2c1-c1cccnc1
InChIInChI=1S/C23H22F3N5O3/c1-2-34-21(33)18-11-17-10-15(6-9-31(17)20(18)16-4-3-8-27-13-16)12-22(14-28-30-29-22)7-5-19(32)23(24,25)26/h3-4,6,8-11,13-14,19,32H,2,5,7,12H2,1H3
InChIKeyDYEBYWJUENJUNG-UHFFFAOYSA-N
XLogP4.61
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-pyridin-3-yl-7-[[4-(4,4,4-trifluoro-3-hydroxybutyl)triazol-4-yl]methyl]indolizine-2-carboxylate with MolForge

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Related Compounds

Ethyl 2-(3-aminophenyl)indolizine-1-carboxylate
CID 1481502
Ethyl 2-phenylindolizine-1-carboxylate
CID 3540091
(9-Methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)indole-3-carboxylate
CID 118436235
(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
(9-Methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate
CID 118436763
Ethyl 2-(4-fluorophenyl)indolizine-1-carboxylate
CID 1491186

Frequently Asked Questions

What is the IUPAC name of ethyl 3-pyridin-3-yl-7-[[4-(4,4,4-trifluoro-3-hydroxybutyl)triazol-4-yl]methyl]indolizine-2-carboxylate?
The IUPAC name of ethyl 3-pyridin-3-yl-7-[[4-(4,4,4-trifluoro-3-hydroxybutyl)triazol-4-yl]methyl]indolizine-2-carboxylate (CID 67036507) is ethyl 3-pyridin-3-yl-7-[[4-(4,4,4-trifluoro-3-hydroxybutyl)triazol-4-yl]methyl]indolizine-2-carboxylate.
What is the SMILES notation for ethyl 3-pyridin-3-yl-7-[[4-(4,4,4-trifluoro-3-hydroxybutyl)triazol-4-yl]methyl]indolizine-2-carboxylate?
The canonical SMILES for ethyl 3-pyridin-3-yl-7-[[4-(4,4,4-trifluoro-3-hydroxybutyl)triazol-4-yl]methyl]indolizine-2-carboxylate is CCOC(=O)c1cc2cc(CC3(CCC(O)C(F)(F)F)C=NN=N3)ccn2c1-c1cccnc1.
What is the InChIKey of ethyl 3-pyridin-3-yl-7-[[4-(4,4,4-trifluoro-3-hydroxybutyl)triazol-4-yl]methyl]indolizine-2-carboxylate?
The InChIKey is DYEBYWJUENJUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3/c1-2-34-21(33)18-11-17-10-15(6-9-31(17)20(18)16-4-3-8-27-13-16)12-22(14-28-30-29-22)7-5-19(32)23(24,25)26/h3-4,6,8-11,13-14,19,32H,2,5,7,12H2,1H3.
What are the key properties of ethyl 3-pyridin-3-yl-7-[[4-(4,4,4-trifluoro-3-hydroxybutyl)triazol-4-yl]methyl]indolizine-2-carboxylate?
ethyl 3-pyridin-3-yl-7-[[4-(4,4,4-trifluoro-3-hydroxybutyl)triazol-4-yl]methyl]indolizine-2-carboxylate has a molecular weight of 473.46 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-pyridin-3-yl-7-[[4-(4,4,4-trifluoro-3-hydroxybutyl)triazol-4-yl]methyl]indolizine-2-carboxylate is sourced from PubChem (CID 67036507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).