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

C22H23F3N6O3 — CID 51040549

IUPACethyl 3-(1-methylpyrazol-4-yl)-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-c1cnn(C)c1
InChIInChI=1S/C22H23F3N6O3/c1-4-21(33,22(23,24)25)18-13-30(28-27-18)11-14-6-7-31-16(8-14)9-17(20(32)34-5-2)19(31)15-10-26-29(3)12-15/h6-10,12-13,33H,4-5,11H2,1-3H3
InChIKeyGSOQNBUFWQIOOG-UHFFFAOYSA-N
MW476.46 g/mol
LogP3.32
Rot. Bonds7

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

ethyl 3-(1-methylpyrazol-4-yl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (PubChem CID 51040549) has the molecular formula C22H23F3N6O3 and a molecular weight of 476.46 g/mol. Its IUPAC name is ethyl 3-(1-methylpyrazol-4-yl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1-methylpyrazol-4-yl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
PubChem CID51040549
Molecular FormulaC22H23F3N6O3
Molecular Weight476.46 g/mol
Exact Mass476.18
IUPAC Nameethyl 3-(1-methylpyrazol-4-yl)-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-c1cnn(C)c1
InChIInChI=1S/C22H23F3N6O3/c1-4-21(33,22(23,24)25)18-13-30(28-27-18)11-14-6-7-31-16(8-14)9-17(20(32)34-5-2)19(31)15-10-26-29(3)12-15/h6-10,12-13,33H,4-5,11H2,1-3H3
InChIKeyGSOQNBUFWQIOOG-UHFFFAOYSA-N
XLogP3.32
TPSA99.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 3-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The IUPAC name of ethyl 3-(1-methylpyrazol-4-yl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (CID 51040549) is ethyl 3-(1-methylpyrazol-4-yl)-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-methylpyrazol-4-yl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The canonical SMILES for ethyl 3-(1-methylpyrazol-4-yl)-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-c1cnn(C)c1.
What is the InChIKey of ethyl 3-(1-methylpyrazol-4-yl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
The InChIKey is GSOQNBUFWQIOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O3/c1-4-21(33,22(23,24)25)18-13-30(28-27-18)11-14-6-7-31-16(8-14)9-17(20(32)34-5-2)19(31)15-10-26-29(3)12-15/h6-10,12-13,33H,4-5,11H2,1-3H3.
What are the key properties of ethyl 3-(1-methylpyrazol-4-yl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?
ethyl 3-(1-methylpyrazol-4-yl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate has a molecular weight of 476.46 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-methylpyrazol-4-yl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is sourced from PubChem (CID 51040549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).