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

C24H24F3N5O4 — CID 51042050

IUPACethyl 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
SMILESCCOC(=O)c1cn2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccc2c1-c1ccc(OC)nc1
InChIInChI=1S/C24H24F3N5O4/c1-4-23(34,24(25,26)27)19-14-32(30-29-19)12-15-6-8-18-21(16-7-9-20(35-3)28-10-16)17(13-31(18)11-15)22(33)36-5-2/h6-11,13-14,34H,4-5,12H2,1-3H3
InChIKeyHEQXPERMTJNPRL-UHFFFAOYSA-N
MW503.48 g/mol
LogP3.99
Rot. Bonds8

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

ethyl 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (PubChem CID 51042050) has the molecular formula C24H24F3N5O4 and a molecular weight of 503.48 g/mol. Its IUPAC name is ethyl 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
PubChem CID51042050
Molecular FormulaC24H24F3N5O4
Molecular Weight503.48 g/mol
Exact Mass503.18
IUPAC Nameethyl 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
SMILESCCOC(=O)c1cn2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccc2c1-c1ccc(OC)nc1
InChIInChI=1S/C24H24F3N5O4/c1-4-23(34,24(25,26)27)19-14-32(30-29-19)12-15-6-8-18-21(16-7-9-20(35-3)28-10-16)17(13-31(18)11-15)22(33)36-5-2/h6-11,13-14,34H,4-5,12H2,1-3H3
InChIKeyHEQXPERMTJNPRL-UHFFFAOYSA-N
XLogP3.99
TPSA103.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 1-(6-methoxy-3-pyridinyl)-6-[[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 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The IUPAC name of ethyl 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (CID 51042050) is ethyl 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate.
What is the SMILES notation for ethyl 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The canonical SMILES for ethyl 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is CCOC(=O)c1cn2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccc2c1-c1ccc(OC)nc1.
What is the InChIKey of ethyl 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The InChIKey is HEQXPERMTJNPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4/c1-4-23(34,24(25,26)27)19-14-32(30-29-19)12-15-6-8-18-21(16-7-9-20(35-3)28-10-16)17(13-31(18)11-15)22(33)36-5-2/h6-11,13-14,34H,4-5,12H2,1-3H3.
What are the key properties of ethyl 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
ethyl 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate has a molecular weight of 503.48 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is sourced from PubChem (CID 51042050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).