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

C24H24F3N5O4 — CID 67068233

IUPACethyl 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
SMILESCCOC(=O)c1cn2cc(Cn3cc(C(CCO)C(F)(F)F)nn3)ccc2c1-c1ccc(OC)nc1
InChIInChI=1S/C24H24F3N5O4/c1-3-36-23(34)17-13-31-11-15(4-6-20(31)22(17)16-5-7-21(35-2)28-10-16)12-32-14-19(29-30-32)18(8-9-33)24(25,26)27/h4-7,10-11,13-14,18,33H,3,8-9,12H2,1-2H3
InChIKeyIUPVOSYKFSZPPD-UHFFFAOYSA-N
MW503.48 g/mol
LogP3.85
Rot. Bonds9

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

ethyl 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (PubChem CID 67068233) 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-4-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-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
PubChem CID67068233
Molecular FormulaC24H24F3N5O4
Molecular Weight503.48 g/mol
Exact Mass503.18
IUPAC Nameethyl 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
SMILESCCOC(=O)c1cn2cc(Cn3cc(C(CCO)C(F)(F)F)nn3)ccc2c1-c1ccc(OC)nc1
InChIInChI=1S/C24H24F3N5O4/c1-3-36-23(34)17-13-31-11-15(4-6-20(31)22(17)16-5-7-21(35-2)28-10-16)12-32-14-19(29-30-32)18(8-9-33)24(25,26)27/h4-7,10-11,13-14,18,33H,3,8-9,12H2,1-2H3
InChIKeyIUPVOSYKFSZPPD-UHFFFAOYSA-N
XLogP3.85
TPSA103.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

ethyl 6-(hydroxymethyl)-1-(6-methoxy-3-pyridinyl)indolizine-2-carboxylate
CID 67068219
1-propan-2-yl-6-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide
CID 67068229
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
ethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
CID 67036541
ethyl 1-(4-fluorophenyl)-6-(hydroxymethyl)indolizine-2-carboxylate
CID 67068218
[1-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-4,4,4-trifluorobutyl] 4-nitrobenzoate
CID 123856904
3-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile
CID 67419410
ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 849724
diethyl 2-(1-benzyltriazol-4-yl)propanedioate
CID 134946268
4,4,4-trifluoro-3-(6-methoxy-3-pyridinyl)butanoic acid
CID 114938498
ethyl 1-[[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]pyrazole-4-carboxylate
CID 156771833
ethyl 4-amino-3-(6-methoxy-3-pyridinyl)benzoate
CID 121271500

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-4-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-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (CID 67068233) is ethyl 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-4-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-4-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-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is CCOC(=O)c1cn2cc(Cn3cc(C(CCO)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-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The InChIKey is IUPVOSYKFSZPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4/c1-3-36-23(34)17-13-31-11-15(4-6-20(31)22(17)16-5-7-21(35-2)28-10-16)12-32-14-19(29-30-32)18(8-9-33)24(25,26)27/h4-7,10-11,13-14,18,33H,3,8-9,12H2,1-2H3.
What are the key properties of ethyl 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
ethyl 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate has a molecular weight of 503.48 g/mol, XLogP of 3.85, 9 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-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is sourced from PubChem (CID 67068233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).