4-[3-[[[2-[[2-(6-amino-3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-3,3-dimethylbutanoic acid

C28H32ClFN6O5 — CID 138636284

About 4-[3-[[[2-[[2-(6-amino-3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-3,3-dimethylbutanoic acid

4-[3-[[[2-[[2-(6-amino-3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-3,3-dimethylbutanoic acid (PubChem CID 138636284) has the molecular formula C28H32ClFN6O5 and a molecular weight of 587.05 g/mol. Its IUPAC name is 4-[3-[[[2-[[2-(6-amino-3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[[[2-[[2-(6-amino-3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-3,3-dimethylbutanoic acid
• PubChem CID: 138636284
• Molecular Formula: C28H32ClFN6O5
• Molecular Weight: 587.05 g/mol
• Exact Mass: 586.21
• IUPAC Name: 4-[3-[[[2-[[2-(6-amino-3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-3,3-dimethylbutanoic acid
• SMILES: CC(C)(CC(=O)O)Cc1cc(Cl)c(F)c(CNC(=O)CN(C(=O)Cn2nc(C(N)=O)c3ccc(N)cc32)C2CC2)c1
• InChI: InChI=1S/C28H32ClFN6O5/c1-28(2,11-24(39)40)10-15-7-16(25(30)20(29)8-15)12-33-22(37)13-35(18-4-5-18)23(38)14-36-21-9-17(31)3-6-19(21)26(34-36)27(32)41/h3,6-9,18H,4-5,10-14,31H2,1-2H3,(H2,32,41)(H,33,37)(H,39,40)
• InChIKey: QRCCHDXNWYECBT-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 173.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.05
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[[2-[[2-(6-amino-3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-3,3-dimethylbutanoic acid?

The IUPAC name of 4-[3-[[[2-[[2-(6-amino-3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-3,3-dimethylbutanoic acid (CID 138636284) is 4-[3-[[[2-[[2-(6-amino-3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-3,3-dimethylbutanoic acid.

What is the SMILES notation for 4-[3-[[[2-[[2-(6-amino-3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-3,3-dimethylbutanoic acid?

The canonical SMILES for 4-[3-[[[2-[[2-(6-amino-3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-3,3-dimethylbutanoic acid is CC(C)(CC(=O)O)Cc1cc(Cl)c(F)c(CNC(=O)CN(C(=O)Cn2nc(C(N)=O)c3ccc(N)cc32)C2CC2)c1.

What is the InChIKey of 4-[3-[[[2-[[2-(6-amino-3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-3,3-dimethylbutanoic acid?

The InChIKey is QRCCHDXNWYECBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN6O5/c1-28(2,11-24(39)40)10-15-7-16(25(30)20(29)8-15)12-33-22(37)13-35(18-4-5-18)23(38)14-36-21-9-17(31)3-6-19(21)26(34-36)27(32)41/h3,6-9,18H,4-5,10-14,31H2,1-2H3,(H2,32,41)(H,33,37)(H,39,40).

What are the key properties of 4-[3-[[[2-[[2-(6-amino-3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-3,3-dimethylbutanoic acid?

4-[3-[[[2-[[2-(6-amino-3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-3,3-dimethylbutanoic acid has a molecular weight of 587.05 g/mol, XLogP of 2.86, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[[2-[[2-(6-amino-3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 138636284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).