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

C33H26F6N6O8 — CID 51040120

About ethyl 3-(6-methoxy-3-pyridinyl)-1-(2,2,2-trifluoroacetyl)-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)-1-(2,2,2-trifluoroacetyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate (PubChem CID 51040120) has the molecular formula C33H26F6N6O8 and a molecular weight of 748.59 g/mol. Its IUPAC name is ethyl 3-(6-methoxy-3-pyridinyl)-1-(2,2,2-trifluoroacetyl)-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)-1-(2,2,2-trifluoroacetyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate
• PubChem CID: 51040120
• Molecular Formula: C33H26F6N6O8
• Molecular Weight: 748.59 g/mol
• Exact Mass: 748.17
• IUPAC Name: ethyl 3-(6-methoxy-3-pyridinyl)-1-(2,2,2-trifluoroacetyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate
• SMILES: CCOC(=O)c1c(C(=O)C(F)(F)F)c2cc(Cn3cc(C(CC)(OC(=O)c4ccc([N+](=O)[O-])cc4)C(F)(F)F)nn3)ccn2c1-c1ccc(OC)nc1
• InChI: InChI=1S/C33H26F6N6O8/c1-4-31(33(37,38)39,53-29(47)19-6-9-21(10-7-19)45(49)50)23-17-43(42-41-23)16-18-12-13-44-22(14-18)25(28(46)32(34,35)36)26(30(48)52-5-2)27(44)20-8-11-24(51-3)40-15-20/h6-15,17H,4-5,16H2,1-3H3
• InChIKey: SPGNOLLTNMKVRM-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 170.05 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.59
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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)-1-(2,2,2-trifluoroacetyl)-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)-1-(2,2,2-trifluoroacetyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate (CID 51040120) is ethyl 3-(6-methoxy-3-pyridinyl)-1-(2,2,2-trifluoroacetyl)-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)-1-(2,2,2-trifluoroacetyl)-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)-1-(2,2,2-trifluoroacetyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate is CCOC(=O)c1c(C(=O)C(F)(F)F)c2cc(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)-1-(2,2,2-trifluoroacetyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate?

The InChIKey is SPGNOLLTNMKVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F6N6O8/c1-4-31(33(37,38)39,53-29(47)19-6-9-21(10-7-19)45(49)50)23-17-43(42-41-23)16-18-12-13-44-22(14-18)25(28(46)32(34,35)36)26(30(48)52-5-2)27(44)20-8-11-24(51-3)40-15-20/h6-15,17H,4-5,16H2,1-3H3.

What are the key properties of ethyl 3-(6-methoxy-3-pyridinyl)-1-(2,2,2-trifluoroacetyl)-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)-1-(2,2,2-trifluoroacetyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate has a molecular weight of 748.59 g/mol, XLogP of 6.50, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(6-methoxy-3-pyridinyl)-1-(2,2,2-trifluoroacetyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate is sourced from PubChem (CID 51040120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).