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

C24H24F3N5O4 — CID 51040973

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 3-(1-methyl-6-oxo-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(=O)n(C)c1
InChIInChI=1S/C24H24F3N5O4/c1-4-23(35,24(25,26)27)19-14-31(29-28-19)12-15-8-9-32-17(10-15)11-18(22(34)36-5-2)21(32)16-6-7-20(33)30(3)13-16/h6-11,13-14,35H,4-5,12H2,1-3H3
InChIKeyIRGWVRNBEBGTLA-UHFFFAOYSA-N
MW503.48 g/mol
LogP3.28
Rot. Bonds7

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

Ethyl 3-(1-methyl-6-oxo-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (PubChem CID 51040973) has the molecular formula C24H24F3N5O4 and a molecular weight of 503.48 g/mol. Its IUPAC name is ethyl 3-(1-methyl-6-oxo-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate.

Molecular Properties

Compound NameEthyl 3-(1-methyl-6-oxo-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
PubChem CID51040973
Molecular FormulaC24H24F3N5O4
Molecular Weight503.48 g/mol
Exact Mass503.18
IUPAC Nameethyl 3-(1-methyl-6-oxo-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(=O)n(C)c1
InChIInChI=1S/C24H24F3N5O4/c1-4-23(35,24(25,26)27)19-14-31(29-28-19)12-15-8-9-32-17(10-15)11-18(22(34)36-5-2)21(32)16-6-7-20(33)30(3)13-16/h6-11,13-14,35H,4-5,12H2,1-3H3
InChIKeyIRGWVRNBEBGTLA-UHFFFAOYSA-N
XLogP3.28
TPSA103.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of Ethyl 3-(1-methyl-6-oxo-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-(1-methyl-6-oxo-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (CID 51040973) is ethyl 3-(1-methyl-6-oxo-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-(1-methyl-6-oxo-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-(1-methyl-6-oxo-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(=O)n(C)c1.
What is the InChIKey of Ethyl 3-(1-methyl-6-oxo-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The InChIKey is IRGWVRNBEBGTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4/c1-4-23(35,24(25,26)27)19-14-31(29-28-19)12-15-8-9-32-17(10-15)11-18(22(34)36-5-2)21(32)16-6-7-20(33)30(3)13-16/h6-11,13-14,35H,4-5,12H2,1-3H3.
What are the key properties of Ethyl 3-(1-methyl-6-oxo-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
Ethyl 3-(1-methyl-6-oxo-3-pyridinyl)-7-[[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 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3-(1-methyl-6-oxo-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is sourced from PubChem (CID 51040973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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