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

C25H26F3N5O4 — CID 51041175

IUPACethyl 3-(6-ethoxy-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(OCC)nc1
InChIInChI=1S/C25H26F3N5O4/c1-4-24(35,25(26,27)28)20-15-32(31-30-20)14-16-9-10-33-18(11-16)12-19(23(34)37-6-3)22(33)17-7-8-21(29-13-17)36-5-2/h7-13,15,35H,4-6,14H2,1-3H3
InChIKeyCMOBQWBDMUHBOV-UHFFFAOYSA-N
MW517.51 g/mol
LogP4.38
Rot. Bonds9

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

ethyl 3-(6-ethoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (PubChem CID 51041175) has the molecular formula C25H26F3N5O4 and a molecular weight of 517.51 g/mol. Its IUPAC name is ethyl 3-(6-ethoxy-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-ethoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
PubChem CID51041175
Molecular FormulaC25H26F3N5O4
Molecular Weight517.51 g/mol
Exact Mass517.19
IUPAC Nameethyl 3-(6-ethoxy-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(OCC)nc1
InChIInChI=1S/C25H26F3N5O4/c1-4-24(35,25(26,27)28)20-15-32(31-30-20)14-16-9-10-33-18(11-16)12-19(23(34)37-6-3)22(33)17-7-8-21(29-13-17)36-5-2/h7-13,15,35H,4-6,14H2,1-3H3
InChIKeyCMOBQWBDMUHBOV-UHFFFAOYSA-N
XLogP4.38
TPSA103.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.51
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 3-(6-ethoxy-3-pyridinyl)-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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-ethoxy-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-ethoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (CID 51041175) is ethyl 3-(6-ethoxy-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-ethoxy-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-ethoxy-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(OCC)nc1.
What is the InChIKey of ethyl 3-(6-ethoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The InChIKey is CMOBQWBDMUHBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O4/c1-4-24(35,25(26,27)28)20-15-32(31-30-20)14-16-9-10-33-18(11-16)12-19(23(34)37-6-3)22(33)17-7-8-21(29-13-17)36-5-2/h7-13,15,35H,4-6,14H2,1-3H3.
What are the key properties of ethyl 3-(6-ethoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
ethyl 3-(6-ethoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate has a molecular weight of 517.51 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-ethoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is sourced from PubChem (CID 51041175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).