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

C23H22F3N5O3 — CID 67036544

IUPACethyl 3-pyridin-3-yl-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-c1cccnc1
InChIInChI=1S/C23H22F3N5O3/c1-2-34-22(33)18-11-17-10-15(5-8-31(17)21(18)16-4-3-7-27-12-16)13-30-14-20(28-29-30)19(6-9-32)23(24,25)26/h3-5,7-8,10-12,14,19,32H,2,6,9,13H2,1H3
InChIKeyWWVAYPVISBADQZ-UHFFFAOYSA-N
MW473.46 g/mol
LogP3.85
Rot. Bonds8

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

ethyl 3-pyridin-3-yl-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (PubChem CID 67036544) has the molecular formula C23H22F3N5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is ethyl 3-pyridin-3-yl-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-pyridin-3-yl-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
PubChem CID67036544
Molecular FormulaC23H22F3N5O3
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC Nameethyl 3-pyridin-3-yl-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-c1cccnc1
InChIInChI=1S/C23H22F3N5O3/c1-2-34-22(33)18-11-17-10-15(5-8-31(17)21(18)16-4-3-7-27-12-16)13-30-14-20(28-29-30)19(6-9-32)23(24,25)26/h3-5,7-8,10-12,14,19,32H,2,6,9,13H2,1H3
InChIKeyWWVAYPVISBADQZ-UHFFFAOYSA-N
XLogP3.85
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-pyridin-3-yl-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The IUPAC name of ethyl 3-pyridin-3-yl-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (CID 67036544) is ethyl 3-pyridin-3-yl-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-pyridin-3-yl-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The canonical SMILES for ethyl 3-pyridin-3-yl-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-c1cccnc1.
What is the InChIKey of ethyl 3-pyridin-3-yl-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The InChIKey is WWVAYPVISBADQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3/c1-2-34-22(33)18-11-17-10-15(5-8-31(17)21(18)16-4-3-7-27-12-16)13-30-14-20(28-29-30)19(6-9-32)23(24,25)26/h3-5,7-8,10-12,14,19,32H,2,6,9,13H2,1H3.
What are the key properties of ethyl 3-pyridin-3-yl-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
ethyl 3-pyridin-3-yl-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate has a molecular weight of 473.46 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-pyridin-3-yl-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is sourced from PubChem (CID 67036544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).