3-(6-ethoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide

C23H23F3N6O3 — CID 51041176

IUPAC3-(6-ethoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide
SMILESCCOc1ccc(-c2c(C(N)=O)cc3cc(Cn4cc(C(O)(CC)C(F)(F)F)nn4)ccn23)cn1
InChIInChI=1S/C23H23F3N6O3/c1-3-22(34,23(24,25)26)18-13-31(30-29-18)12-14-7-8-32-16(9-14)10-17(21(27)33)20(32)15-5-6-19(28-11-15)35-4-2/h5-11,13,34H,3-4,12H2,1-2H3,(H2,27,33)
InChIKeySZQXPVFJAFJBSL-UHFFFAOYSA-N
MW488.47 g/mol
LogP3.30
Rot. Bonds8

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

3-(6-ethoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide (PubChem CID 51041176) has the molecular formula C23H23F3N6O3 and a molecular weight of 488.47 g/mol. Its IUPAC name is 3-(6-ethoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide.

Molecular Properties

Compound Name3-(6-ethoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide
PubChem CID51041176
Molecular FormulaC23H23F3N6O3
Molecular Weight488.47 g/mol
Exact Mass488.18
IUPAC Name3-(6-ethoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide
SMILESCCOc1ccc(-c2c(C(N)=O)cc3cc(Cn4cc(C(O)(CC)C(F)(F)F)nn4)ccn23)cn1
InChIInChI=1S/C23H23F3N6O3/c1-3-22(34,23(24,25)26)18-13-31(30-29-18)12-14-7-8-32-16(9-14)10-17(21(27)33)20(32)15-5-6-19(28-11-15)35-4-2/h5-11,13,34H,3-4,12H2,1-2H3,(H2,27,33)
InChIKeySZQXPVFJAFJBSL-UHFFFAOYSA-N
XLogP3.30
TPSA120.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(6-ethoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide?
The IUPAC name of 3-(6-ethoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide (CID 51041176) is 3-(6-ethoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide.
What is the SMILES notation for 3-(6-ethoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide?
The canonical SMILES for 3-(6-ethoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide is CCOc1ccc(-c2c(C(N)=O)cc3cc(Cn4cc(C(O)(CC)C(F)(F)F)nn4)ccn23)cn1.
What is the InChIKey of 3-(6-ethoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide?
The InChIKey is SZQXPVFJAFJBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O3/c1-3-22(34,23(24,25)26)18-13-31(30-29-18)12-14-7-8-32-16(9-14)10-17(21(27)33)20(32)15-5-6-19(28-11-15)35-4-2/h5-11,13,34H,3-4,12H2,1-2H3,(H2,27,33).
What are the key properties of 3-(6-ethoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide?
3-(6-ethoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide has a molecular weight of 488.47 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide is sourced from PubChem (CID 51041176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).