bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide);2,2,2-trifluoroacetaldehyde

C48H47Cl2F5N10O7 — CID 159289322

About bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide);2,2,2-trifluoroacetaldehyde

bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide);2,2,2-trifluoroacetaldehyde (PubChem CID 159289322) has the molecular formula C48H47Cl2F5N10O7 and a molecular weight of 1041.86 g/mol. Its IUPAC name is bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide);2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide);2,2,2-trifluoroacetaldehyde
• PubChem CID: 159289322
• Molecular Formula: C48H47Cl2F5N10O7
• Molecular Weight: 1041.86 g/mol
• Exact Mass: 1040.29
• IUPAC Name: bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide);2,2,2-trifluoroacetaldehyde
• SMILES: NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CCC2)c2ccccc12.NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CCC2)c2ccccc12.O=CC(F)(F)F
• InChI: InChI=1S/2C23H23ClFN5O3.C2HF3O/c2*24-17-9-3-5-14(21(17)25)11-27-19(31)12-29(15-6-4-7-15)20(32)13-30-18-10-2-1-8-16(18)22(28-30)23(26)33;3-2(4,5)1-6/h2*1-3,5,8-10,15H,4,6-7,11-13H2,(H2,26,33)(H,27,31);1H
• InChIKey: KZXHWPBTBFJHAS-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 237.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.86
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide);2,2,2-trifluoroacetaldehyde?

The IUPAC name of bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide);2,2,2-trifluoroacetaldehyde (CID 159289322) is bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide);2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide);2,2,2-trifluoroacetaldehyde?

The canonical SMILES for bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide);2,2,2-trifluoroacetaldehyde is NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CCC2)c2ccccc12.NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CCC2)c2ccccc12.O=CC(F)(F)F.

What is the InChIKey of bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide);2,2,2-trifluoroacetaldehyde?

The InChIKey is KZXHWPBTBFJHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H23ClFN5O3.C2HF3O/c2*24-17-9-3-5-14(21(17)25)11-27-19(31)12-29(15-6-4-7-15)20(32)13-30-18-10-2-1-8-16(18)22(28-30)23(26)33;3-2(4,5)1-6/h2*1-3,5,8-10,15H,4,6-7,11-13H2,(H2,26,33)(H,27,31);1H.

What are the key properties of bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide);2,2,2-trifluoroacetaldehyde?

bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide);2,2,2-trifluoroacetaldehyde has a molecular weight of 1041.86 g/mol, XLogP of 6.00, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide);2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159289322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).