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

C23H22F3N5O3 — CID 51042074

IUPACethyl 3-pyridin-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-c1cccnc1
InChIInChI=1S/C23H22F3N5O3/c1-3-22(33,23(24,25)26)19-14-30(29-28-19)13-15-7-9-31-17(10-15)11-18(21(32)34-4-2)20(31)16-6-5-8-27-12-16/h5-12,14,33H,3-4,13H2,1-2H3
InChIKeyNEGMPAIDMSGUSY-UHFFFAOYSA-N
MW473.46 g/mol
LogP3.98
Rot. Bonds7

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

ethyl 3-pyridin-3-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (PubChem CID 51042074) 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-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-pyridin-3-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
PubChem CID51042074
Molecular FormulaC23H22F3N5O3
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC Nameethyl 3-pyridin-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-c1cccnc1
InChIInChI=1S/C23H22F3N5O3/c1-3-22(33,23(24,25)26)19-14-30(29-28-19)13-15-7-9-31-17(10-15)11-18(21(32)34-4-2)20(31)16-6-5-8-27-12-16/h5-12,14,33H,3-4,13H2,1-2H3
InChIKeyNEGMPAIDMSGUSY-UHFFFAOYSA-N
XLogP3.98
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-[1-(2-fluoroethyl)pyrazol-4-yl]indole-3-carboxylate
CID 89927913
US10125145, Cpd. No. 18
CID 89927915
US10683290, Example 29
CID 122688376
3-[1-[4-[4-(Pyridin-4-ylmethoxycarbonyl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid
CID 132224383
US9758517, Example 21
CID 136953112
Methyl 1-phenyl-5-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indole-2-carboxylate
CID 16068556
3-(3-Fluoro-phenyl)-7-[4-(1-hydroxy-1-trifluoromethyl-propyl)-[1,2,3]triazol-1-ylmethyl]-indolizine-2-carboxylic acid ethyl ester
CID 51039685
1,1,1-Trifluoro-2-{1-[3-(4-fluoro-phenyl)-2-methoxymethyl-indolizin-7-ylmethyl]-1H-[1,2,3]triazol-4-yl}-butan-2-ol
CID 51039911
7-{4-[1-(4-Nitro-benzoyloxy)-1-trifluoromethyl-propyl]-[1,2,3]triazol-1-ylmethyl}-indolizine-2-carboxylic acid ethyl ester
CID 51039915
3-Chloro-7-[4-(1-hydroxy-1-trifluoromethyl-propyl)-[1,2,3]triazol-1-ylmethyl]-indolizine-2-carboxylic acid ethyl ester
CID 51039916
3-(6-Methoxy-pyridin-3-yl)-7-{4-[1-(4-nitro-benzoyloxy)-1-trifluoromethyl-propyl]-[1,2,3]triazol-1-ylmethyl}-indolizine-2-carboxylic acid ethyl ester
CID 51040121
3-(6-Methoxypyridin-3-yl)-1-(2,2,2-trifluoroacetyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide
CID 51040336

Frequently Asked Questions

What is the IUPAC name of ethyl 3-pyridin-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-pyridin-3-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (CID 51042074) is ethyl 3-pyridin-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-pyridin-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-pyridin-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-c1cccnc1.
What is the InChIKey of ethyl 3-pyridin-3-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The InChIKey is NEGMPAIDMSGUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3/c1-3-22(33,23(24,25)26)19-14-30(29-28-19)13-15-7-9-31-17(10-15)11-18(21(32)34-4-2)20(31)16-6-5-8-27-12-16/h5-12,14,33H,3-4,13H2,1-2H3.
What are the key properties of ethyl 3-pyridin-3-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
ethyl 3-pyridin-3-yl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate has a molecular weight of 473.46 g/mol, XLogP of 3.98, 7 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-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is sourced from PubChem (CID 51042074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).