4-[2-[[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide

C23H25F2N9O4 — CID 146463807

About 4-[2-[[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide

4-[2-[[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide (PubChem CID 146463807) has the molecular formula C23H25F2N9O4 and a molecular weight of 529.51 g/mol. Its IUPAC name is 4-[2-[[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
• PubChem CID: 146463807
• Molecular Formula: C23H25F2N9O4
• Molecular Weight: 529.51 g/mol
• Exact Mass: 529.20
• IUPAC Name: 4-[2-[[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
• SMILES: Cc1c(C(=O)C(=O)NCc2cn(CCOCCN=[N+]=[N-])nn2)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C23H25F2N9O4/c1-13-19(14(2)33(3)20(13)22(36)29-15-4-5-17(24)18(25)10-15)21(35)23(37)27-11-16-12-34(32-30-16)7-9-38-8-6-28-31-26/h4-5,10,12H,6-9,11H2,1-3H3,(H,27,37)(H,29,36)
• InChIKey: KVBDFBXRQWDPMW-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 168.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.51
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide?

The IUPAC name of 4-[2-[[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide (CID 146463807) is 4-[2-[[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide.

What is the SMILES notation for 4-[2-[[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide?

The canonical SMILES for 4-[2-[[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide is Cc1c(C(=O)C(=O)NCc2cn(CCOCCN=[N+]=[N-])nn2)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1.

What is the InChIKey of 4-[2-[[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide?

The InChIKey is KVBDFBXRQWDPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N9O4/c1-13-19(14(2)33(3)20(13)22(36)29-15-4-5-17(24)18(25)10-15)21(35)23(37)27-11-16-12-34(32-30-16)7-9-38-8-6-28-31-26/h4-5,10,12H,6-9,11H2,1-3H3,(H,27,37)(H,29,36).

What are the key properties of 4-[2-[[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide?

4-[2-[[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide has a molecular weight of 529.51 g/mol, XLogP of 2.59, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide is sourced from PubChem (CID 146463807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).