4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enylcarbamic acid

C22H23N7O5 — CID 146315854

About 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enylcarbamic acid

4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enylcarbamic acid (PubChem CID 146315854) has the molecular formula C22H23N7O5 and a molecular weight of 465.47 g/mol. Its IUPAC name is 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enylcarbamic acid.

Molecular Properties

• Compound Name: 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enylcarbamic acid
• PubChem CID: 146315854
• Molecular Formula: C22H23N7O5
• Molecular Weight: 465.47 g/mol
• Exact Mass: 465.18
• IUPAC Name: 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enylcarbamic acid
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)c3ccoc3c2n1CC=CCNC(=O)O
• InChI: InChI=1S/C22H23N7O5/c1-3-29-16(10-12(2)27-29)20(31)26-21-25-15-11-14(19(23)30)13-6-9-34-18(13)17(15)28(21)8-5-4-7-24-22(32)33/h4-6,9-11,24H,3,7-8H2,1-2H3,(H2,23,30)(H,32,33)(H,25,26,31)
• InChIKey: LKZJTBVCKAKPPP-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 170.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.47
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enylcarbamic acid?

The IUPAC name of 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enylcarbamic acid (CID 146315854) is 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enylcarbamic acid.

What is the SMILES notation for 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enylcarbamic acid?

The canonical SMILES for 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enylcarbamic acid is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)c3ccoc3c2n1CC=CCNC(=O)O.

What is the InChIKey of 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enylcarbamic acid?

The InChIKey is LKZJTBVCKAKPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O5/c1-3-29-16(10-12(2)27-29)20(31)26-21-25-15-11-14(19(23)30)13-6-9-34-18(13)17(15)28(21)8-5-4-7-24-22(32)33/h4-6,9-11,24H,3,7-8H2,1-2H3,(H2,23,30)(H,32,33)(H,25,26,31).

What are the key properties of 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enylcarbamic acid?

4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enylcarbamic acid has a molecular weight of 465.47 g/mol, XLogP of 2.48, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enylcarbamic acid is sourced from PubChem (CID 146315854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).