[2-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate

C29H24F3N7O6 — CID 51040119

About [2-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate

[2-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate (PubChem CID 51040119) has the molecular formula C29H24F3N7O6 and a molecular weight of 623.55 g/mol. Its IUPAC name is [2-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [2-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate
• PubChem CID: 51040119
• Molecular Formula: C29H24F3N7O6
• Molecular Weight: 623.55 g/mol
• Exact Mass: 623.17
• IUPAC Name: [2-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate
• SMILES: CCC(OC(=O)c1ccc([N+](=O)[O-])cc1)(c1cn(Cc2ccn3c(-c4ccc(OC)nc4)c(C(N)=O)cc3c2)nn1)C(F)(F)F
• InChI: InChI=1S/C29H24F3N7O6/c1-3-28(29(30,31)32,45-27(41)18-4-7-20(8-5-18)39(42)43)23-16-37(36-35-23)15-17-10-11-38-21(12-17)13-22(26(33)40)25(38)19-6-9-24(44-2)34-14-19/h4-14,16H,3,15H2,1-2H3,(H2,33,40)
• InChIKey: FPCLOSOPHIVSTI-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 169.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.55
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
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 [2-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate?

The IUPAC name of [2-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate (CID 51040119) is [2-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate.

What is the SMILES notation for [2-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate?

The canonical SMILES for [2-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate is CCC(OC(=O)c1ccc([N+](=O)[O-])cc1)(c1cn(Cc2ccn3c(-c4ccc(OC)nc4)c(C(N)=O)cc3c2)nn1)C(F)(F)F.

What is the InChIKey of [2-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate?

The InChIKey is FPCLOSOPHIVSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N7O6/c1-3-28(29(30,31)32,45-27(41)18-4-7-20(8-5-18)39(42)43)23-16-37(36-35-23)15-17-10-11-38-21(12-17)13-22(26(33)40)25(38)19-6-9-24(44-2)34-14-19/h4-14,16H,3,15H2,1-2H3,(H2,33,40).

What are the key properties of [2-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate?

[2-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate has a molecular weight of 623.55 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 51040119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).