ethyl 3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate

C24H24F3N5O3 — CID 51040769

IUPACethyl 3-(6-methyl-3-pyridinyl)-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-c1ccc(C)nc1
InChIInChI=1S/C24H24F3N5O3/c1-4-23(34,24(25,26)27)20-14-31(30-29-20)13-16-8-9-32-18(10-16)11-19(22(33)35-5-2)21(32)17-7-6-15(3)28-12-17/h6-12,14,34H,4-5,13H2,1-3H3
InChIKeyXIROLKVWJWNPAJ-UHFFFAOYSA-N
MW487.48 g/mol
LogP4.29
Rot. Bonds7

About ethyl 3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate

ethyl 3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (PubChem CID 51040769) has the molecular formula C24H24F3N5O3 and a molecular weight of 487.48 g/mol. Its IUPAC name is ethyl 3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
PubChem CID51040769
Molecular FormulaC24H24F3N5O3
Molecular Weight487.48 g/mol
Exact Mass487.18
IUPAC Nameethyl 3-(6-methyl-3-pyridinyl)-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-c1ccc(C)nc1
InChIInChI=1S/C24H24F3N5O3/c1-4-23(34,24(25,26)27)20-14-31(30-29-20)13-16-8-9-32-18(10-16)11-19(22(33)35-5-2)21(32)17-7-6-15(3)28-12-17/h6-12,14,34H,4-5,13H2,1-3H3
InChIKeyXIROLKVWJWNPAJ-UHFFFAOYSA-N
XLogP4.29
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 54.29
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
7-(1-(1-cyclohexyl-3-(difluoromethyl)-1H-pyrazol-4-yl)-1H-1,2,3-triazol-4-yl]pyrrolo[1, 2-b]pyridazine-3-carboxylic acid
CID 176369998
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The IUPAC name of ethyl 3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (CID 51040769) is ethyl 3-(6-methyl-3-pyridinyl)-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-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The canonical SMILES for ethyl 3-(6-methyl-3-pyridinyl)-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-c1ccc(C)nc1.
What is the InChIKey of ethyl 3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The InChIKey is XIROLKVWJWNPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O3/c1-4-23(34,24(25,26)27)20-14-31(30-29-20)13-16-8-9-32-18(10-16)11-19(22(33)35-5-2)21(32)17-7-6-15(3)28-12-17/h6-12,14,34H,4-5,13H2,1-3H3.
What are the key properties of ethyl 3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
ethyl 3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate has a molecular weight of 487.48 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is sourced from PubChem (CID 51040769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).