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

C24H24F3N5O4 — CID 67036541

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

ethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (PubChem CID 67036541) has the molecular formula C24H24F3N5O4 and a molecular weight of 503.48 g/mol. Its IUPAC name is ethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
• PubChem CID: 67036541
• Molecular Formula: C24H24F3N5O4
• Molecular Weight: 503.48 g/mol
• Exact Mass: 503.18
• IUPAC Name: ethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
• SMILES: CCOC(=O)c1cc2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccn2c1-c1ccc(OC)nc1
• InChI: InChI=1S/C24H24F3N5O4/c1-4-23(34,24(25,26)27)19-14-31(30-29-19)13-15-8-9-32-17(10-15)11-18(22(33)36-5-2)21(32)16-6-7-20(35-3)28-12-16/h6-12,14,34H,4-5,13H2,1-3H3
• InChIKey: FFZFVQTVEQSWRA-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 103.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.48
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-methoxy-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-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (CID 67036541) is ethyl 3-(6-methoxy-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-(6-methoxy-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-(6-methoxy-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(OC)nc1.

What is the InChIKey of ethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?

The InChIKey is FFZFVQTVEQSWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4/c1-4-23(34,24(25,26)27)19-14-31(30-29-19)13-15-8-9-32-17(10-15)11-18(22(33)36-5-2)21(32)16-6-7-20(35-3)28-12-16/h6-12,14,34H,4-5,13H2,1-3H3.

What are the key properties of ethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate?

ethyl 3-(6-methoxy-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 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is sourced from PubChem (CID 67036541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).