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

C25H26ClF3N8O2 — CID 171067597

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

N-[3-[[6-(6-aminopyridazin-4-yl)-1H-indazol-4-yl]amino]propyl]-3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propanamide (PubChem CID 171067597) has the molecular formula C25H26ClF3N8O2 and a molecular weight of 562.98 g/mol. Its IUPAC name is N-[3-[[6-(6-aminopyridazin-4-yl)-1H-indazol-4-yl]amino]propyl]-3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propanamide.

Molecular Properties

• Compound Name: N-[3-[[6-(6-aminopyridazin-4-yl)-1H-indazol-4-yl]amino]propyl]-3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propanamide
• PubChem CID: 171067597
• Molecular Formula: C25H26ClF3N8O2
• Molecular Weight: 562.98 g/mol
• Exact Mass: 562.18
• IUPAC Name: N-[3-[[6-(6-aminopyridazin-4-yl)-1H-indazol-4-yl]amino]propyl]-3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propanamide
• SMILES: Nc1cc(-c2cc(NCCCNC(=O)CCNCc3ccc(OC(F)(F)F)c(Cl)c3)c3cn[nH]c3c2)cnn1
• InChI: InChI=1S/C25H26ClF3N8O2/c26-19-8-15(2-3-22(19)39-25(27,28)29)12-31-7-4-24(38)33-6-1-5-32-20-9-16(10-21-18(20)14-35-36-21)17-11-23(30)37-34-13-17/h2-3,8-11,13-14,31-32H,1,4-7,12H2,(H2,30,37)(H,33,38)(H,35,36)
• InChIKey: STVYSAMRXSHMQF-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 142.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.98
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[[6-(6-aminopyridazin-4-yl)-1H-indazol-4-yl]amino]propyl]-3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propanamide (CID 171067597) is N-[3-[[6-(6-aminopyridazin-4-yl)-1H-indazol-4-yl]amino]propyl]-3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propanamide.

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

The canonical SMILES for N-[3-[[6-(6-aminopyridazin-4-yl)-1H-indazol-4-yl]amino]propyl]-3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propanamide is Nc1cc(-c2cc(NCCCNC(=O)CCNCc3ccc(OC(F)(F)F)c(Cl)c3)c3cn[nH]c3c2)cnn1.

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

The InChIKey is STVYSAMRXSHMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N8O2/c26-19-8-15(2-3-22(19)39-25(27,28)29)12-31-7-4-24(38)33-6-1-5-32-20-9-16(10-21-18(20)14-35-36-21)17-11-23(30)37-34-13-17/h2-3,8-11,13-14,31-32H,1,4-7,12H2,(H2,30,37)(H,33,38)(H,35,36).

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

N-[3-[[6-(6-aminopyridazin-4-yl)-1H-indazol-4-yl]amino]propyl]-3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propanamide has a molecular weight of 562.98 g/mol, XLogP of 4.25, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-(6-aminopyridazin-4-yl)-1H-indazol-4-yl]amino]propyl]-3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propanamide is sourced from PubChem (CID 171067597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).