3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(6-oxo-1H-pyridazin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide

C25H25ClF3N7O3 — CID 171067717

About 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(6-oxo-1H-pyridazin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide

3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(6-oxo-1H-pyridazin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide (PubChem CID 171067717) has the molecular formula C25H25ClF3N7O3 and a molecular weight of 563.97 g/mol. Its IUPAC name is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(6-oxo-1H-pyridazin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide.

Molecular Properties

• Compound Name: 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(6-oxo-1H-pyridazin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide
• PubChem CID: 171067717
• Molecular Formula: C25H25ClF3N7O3
• Molecular Weight: 563.97 g/mol
• Exact Mass: 563.17
• IUPAC Name: 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(6-oxo-1H-pyridazin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide
• SMILES: O=C(CCNCc1ccc(OC(F)(F)F)c(Cl)c1)NCCCNc1cc(-c2cn[nH]c(=O)c2)cc2[nH]ncc12
• InChI: InChI=1S/C25H25ClF3N7O3/c26-19-8-15(2-3-22(19)39-25(27,28)29)12-30-7-4-23(37)32-6-1-5-31-20-9-16(10-21-18(20)14-34-35-21)17-11-24(38)36-33-13-17/h2-3,8-11,13-14,30-31H,1,4-7,12H2,(H,32,37)(H,34,35)(H,36,38)
• InChIKey: ZADGTKIITDVVIU-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 136.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.97
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(6-oxo-1H-pyridazin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide?

The IUPAC name of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(6-oxo-1H-pyridazin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide (CID 171067717) is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(6-oxo-1H-pyridazin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide.

What is the SMILES notation for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(6-oxo-1H-pyridazin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide?

The canonical SMILES for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(6-oxo-1H-pyridazin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide is O=C(CCNCc1ccc(OC(F)(F)F)c(Cl)c1)NCCCNc1cc(-c2cn[nH]c(=O)c2)cc2[nH]ncc12.

What is the InChIKey of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(6-oxo-1H-pyridazin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide?

The InChIKey is ZADGTKIITDVVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N7O3/c26-19-8-15(2-3-22(19)39-25(27,28)29)12-30-7-4-23(37)32-6-1-5-31-20-9-16(10-21-18(20)14-34-35-21)17-11-24(38)36-33-13-17/h2-3,8-11,13-14,30-31H,1,4-7,12H2,(H,32,37)(H,34,35)(H,36,38).

What are the key properties of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(6-oxo-1H-pyridazin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide?

3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(6-oxo-1H-pyridazin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide has a molecular weight of 563.97 g/mol, XLogP of 3.96, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(6-oxo-1H-pyridazin-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide is sourced from PubChem (CID 171067717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).