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

C24H24F3N5O3 — CID 67036454

IUPACethyl 3-(2-methyl-4-pyridinyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Cn3cc(C(CCO)C(F)(F)F)nn3)ccn2c1-c1ccnc(C)c1
InChIInChI=1S/C24H24F3N5O3/c1-3-35-23(34)19-12-18-11-16(5-8-32(18)22(19)17-4-7-28-15(2)10-17)13-31-14-21(29-30-31)20(6-9-33)24(25,26)27/h4-5,7-8,10-12,14,20,33H,3,6,9,13H2,1-2H3
InChIKeyXSLNUKXWNXKOLW-UHFFFAOYSA-N
MW487.48 g/mol
LogP4.15
Rot. Bonds8

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

ethyl 3-(2-methyl-4-pyridinyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (PubChem CID 67036454) has the molecular formula C24H24F3N5O3 and a molecular weight of 487.48 g/mol. Its IUPAC name is ethyl 3-(2-methyl-4-pyridinyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-methyl-4-pyridinyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
PubChem CID67036454
Molecular FormulaC24H24F3N5O3
Molecular Weight487.48 g/mol
Exact Mass487.18
IUPAC Nameethyl 3-(2-methyl-4-pyridinyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Cn3cc(C(CCO)C(F)(F)F)nn3)ccn2c1-c1ccnc(C)c1
InChIInChI=1S/C24H24F3N5O3/c1-3-35-23(34)19-12-18-11-16(5-8-32(18)22(19)17-4-7-28-15(2)10-17)13-31-14-21(29-30-31)20(6-9-33)24(25,26)27/h4-5,7-8,10-12,14,20,33H,3,6,9,13H2,1-2H3
InChIKeyXSLNUKXWNXKOLW-UHFFFAOYSA-N
XLogP4.15
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methyl-4-pyridinyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The IUPAC name of 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) is ethyl 3-(2-methyl-4-pyridinyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-methyl-4-pyridinyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The canonical SMILES for ethyl 3-(2-methyl-4-pyridinyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is CCOC(=O)c1cc2cc(Cn3cc(C(CCO)C(F)(F)F)nn3)ccn2c1-c1ccnc(C)c1.
What is the InChIKey of ethyl 3-(2-methyl-4-pyridinyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The InChIKey is XSLNUKXWNXKOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O3/c1-3-35-23(34)19-12-18-11-16(5-8-32(18)22(19)17-4-7-28-15(2)10-17)13-31-14-21(29-30-31)20(6-9-33)24(25,26)27/h4-5,7-8,10-12,14,20,33H,3,6,9,13H2,1-2H3.
What are the key properties of ethyl 3-(2-methyl-4-pyridinyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
ethyl 3-(2-methyl-4-pyridinyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate has a molecular weight of 487.48 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methyl-4-pyridinyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is sourced from PubChem (CID 67036454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).