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

C₃₁H₂₇F₃N₆O₇ — CID 51040121

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

Ethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate (PubChem CID 51040121) has the molecular formula C₃₁H₂₇F₃N₆O₇ and a molecular weight of 652.59 g/mol. Its IUPAC name is ethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-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-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate
• PubChem CID: 51040121
• Molecular Formula: C₃₁H₂₇F₃N₆O₇
• Molecular Weight: 652.59 g/mol
• Exact Mass: 652.19
• IUPAC Name: ethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate
• SMILES: CCOC(=O)c1cc2cc(Cn3cc(C(CC)(OC(=O)c4ccc([N+](=O)[O-])cc4)C(F)(F)F)nn3)ccn2c1-c1ccc(OC)nc1
• InChI: InChI=1S/C31H27F3N6O7/c1-4-30(31(32,33)34,47-28(41)20-6-9-22(10-7-20)40(43)44)25-18-38(37-36-25)17-19-12-13-39-23(14-19)15-24(29(42)46-5-2)27(39)21-8-11-26(45-3)35-16-21/h6-16,18H,4-5,17H2,1-3H3
• InChIKey: VOMYBOUSQLUTIS-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 152.98 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.59
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-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-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate (CID 51040121) is ethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-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-(4-nitrobenzoyl)oxybutan-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-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate is CCOC(=O)c1cc2cc(Cn3cc(C(CC)(OC(=O)c4ccc([N+](=O)[O-])cc4)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-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate?

The InChIKey is VOMYBOUSQLUTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O7/c1-4-30(31(32,33)34,47-28(41)20-6-9-22(10-7-20)40(43)44)25-18-38(37-36-25)17-19-12-13-39-23(14-19)15-24(29(42)46-5-2)27(39)21-8-11-26(45-3)35-16-21/h6-16,18H,4-5,17H2,1-3H3.

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

Ethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate has a molecular weight of 652.59 g/mol, XLogP of 5.76, 11 rotatable bonds, 0 hydrogen bond donors, and 12 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-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate is sourced from PubChem (CID 51040121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 51040121 — identifiers, structure, computed properties (public domain)

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