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

C31H27F3N6O6 — CID 67036535

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

ethyl 3-(6-methyl-3-pyridinyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate (PubChem CID 67036535) has the molecular formula C31H27F3N6O6 and a molecular weight of 636.59 g/mol. Its IUPAC name is ethyl 3-(6-methyl-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-methyl-3-pyridinyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate
• PubChem CID: 67036535
• Molecular Formula: C31H27F3N6O6
• Molecular Weight: 636.59 g/mol
• Exact Mass: 636.19
• IUPAC Name: ethyl 3-(6-methyl-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(C)nc1
• InChI: InChI=1S/C31H27F3N6O6/c1-4-30(31(32,33)34,46-28(41)21-8-10-23(11-9-21)40(43)44)26-18-38(37-36-26)17-20-12-13-39-24(14-20)15-25(29(42)45-5-2)27(39)22-7-6-19(3)35-16-22/h6-16,18H,4-5,17H2,1-3H3
• InChIKey: GUYVSEHRFOWDCG-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 143.75 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.59
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-methyl-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-methyl-3-pyridinyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate (CID 67036535) is ethyl 3-(6-methyl-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-methyl-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-methyl-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(C)nc1.

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

The InChIKey is GUYVSEHRFOWDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O6/c1-4-30(31(32,33)34,46-28(41)21-8-10-23(11-9-21)40(43)44)26-18-38(37-36-26)17-20-12-13-39-24(14-20)15-25(29(42)45-5-2)27(39)22-7-6-19(3)35-16-22/h6-16,18H,4-5,17H2,1-3H3.

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

ethyl 3-(6-methyl-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 636.59 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(6-methyl-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 67036535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).