ethyl 3-quinolin-3-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate

C27H24F3N5O3 — CID 67036522

IUPACethyl 3-quinolin-3-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccn2c1-c1cnc2ccccc2c1
InChIInChI=1S/C27H24F3N5O3/c1-3-26(37,27(28,29)30)23-16-34(33-32-23)15-17-9-10-35-20(11-17)13-21(25(36)38-4-2)24(35)19-12-18-7-5-6-8-22(18)31-14-19/h5-14,16,37H,3-4,15H2,1-2H3
InChIKeyZJTOSTVSUFGFHB-UHFFFAOYSA-N
MW523.52 g/mol
LogP5.13
Rot. Bonds7

About ethyl 3-quinolin-3-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate

ethyl 3-quinolin-3-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (PubChem CID 67036522) has the molecular formula C27H24F3N5O3 and a molecular weight of 523.52 g/mol. Its IUPAC name is ethyl 3-quinolin-3-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-quinolin-3-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
PubChem CID67036522
Molecular FormulaC27H24F3N5O3
Molecular Weight523.52 g/mol
Exact Mass523.18
IUPAC Nameethyl 3-quinolin-3-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccn2c1-c1cnc2ccccc2c1
InChIInChI=1S/C27H24F3N5O3/c1-3-26(37,27(28,29)30)23-16-34(33-32-23)15-17-9-10-35-20(11-17)13-21(25(36)38-4-2)24(35)19-12-18-7-5-6-8-22(18)31-14-19/h5-14,16,37H,3-4,15H2,1-2H3
InChIKeyZJTOSTVSUFGFHB-UHFFFAOYSA-N
XLogP5.13
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.52
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-quinolin-3-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-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

ethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
CID 67036541
3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide
CID 51040552
3-chloro-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylic acid
CID 67036549
3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carbonitrile
CID 51040551
ethyl 3-(6-methyl-3-pyridinyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate
CID 67036535
ethyl 3-(2-methyl-4-pyridinyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
CID 67036454
[3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizin-2-yl]methyl methanesulfonate
CID 86675463
ethyl 7-ethyl-3-(1-methylpyrazol-4-yl)indolizine-2-carboxylate
CID 71173992
4-(3-chlorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide
CID 66790869
4-phenyl-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]chromen-2-one
CID 25056111
ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;4-(5-fluoro-2-pyridinyl)-7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;4-(6-fluoro-3-pyridinyl)-7-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-4-(2-methylphenyl)quinoline-2-carboxamide
CID 162016974
3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide
CID 53377798

Frequently Asked Questions

What is the IUPAC name of ethyl 3-quinolin-3-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The IUPAC name of ethyl 3-quinolin-3-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (CID 67036522) is ethyl 3-quinolin-3-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate.
What is the SMILES notation for ethyl 3-quinolin-3-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The canonical SMILES for ethyl 3-quinolin-3-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is CCOC(=O)c1cc2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccn2c1-c1cnc2ccccc2c1.
What is the InChIKey of ethyl 3-quinolin-3-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The InChIKey is ZJTOSTVSUFGFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O3/c1-3-26(37,27(28,29)30)23-16-34(33-32-23)15-17-9-10-35-20(11-17)13-21(25(36)38-4-2)24(35)19-12-18-7-5-6-8-22(18)31-14-19/h5-14,16,37H,3-4,15H2,1-2H3.
What are the key properties of ethyl 3-quinolin-3-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
ethyl 3-quinolin-3-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate has a molecular weight of 523.52 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-quinolin-3-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is sourced from PubChem (CID 67036522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).