[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]methyl formate

C25H24ClFN4O5 — CID 161286575

About [3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]methyl formate

[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]methyl formate (PubChem CID 161286575) has the molecular formula C25H24ClFN4O5 and a molecular weight of 514.94 g/mol. Its IUPAC name is [3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]methyl formate.

Molecular Properties

• Compound Name: [3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]methyl formate
• PubChem CID: 161286575
• Molecular Formula: C25H24ClFN4O5
• Molecular Weight: 514.94 g/mol
• Exact Mass: 514.14
• IUPAC Name: [3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]methyl formate
• SMILES: CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(COC=O)ccc12
• InChI: InChI=1S/C25H24ClFN4O5/c1-15(33)25-19-8-5-16(13-36-14-32)9-21(19)31(29-25)12-23(35)30(18-6-7-18)11-22(34)28-10-17-3-2-4-20(26)24(17)27/h2-5,8-9,14,18H,6-7,10-13H2,1H3,(H,28,34)
• InChIKey: LRGMLYPSBXCKIA-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 110.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.94
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]methyl formate?

The IUPAC name of [3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]methyl formate (CID 161286575) is [3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]methyl formate.

What is the SMILES notation for [3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]methyl formate?

The canonical SMILES for [3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]methyl formate is CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(COC=O)ccc12.

What is the InChIKey of [3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]methyl formate?

The InChIKey is LRGMLYPSBXCKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O5/c1-15(33)25-19-8-5-16(13-36-14-32)9-21(19)31(29-25)12-23(35)30(18-6-7-18)11-22(34)28-10-17-3-2-4-20(26)24(17)27/h2-5,8-9,14,18H,6-7,10-13H2,1H3,(H,28,34).

What are the key properties of [3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]methyl formate?

[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]methyl formate has a molecular weight of 514.94 g/mol, XLogP of 3.01, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-6-yl]methyl formate is sourced from PubChem (CID 161286575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).