3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide

C25H24ClF3N8O2 — CID 171067716

About 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide

3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide (PubChem CID 171067716) has the molecular formula C25H24ClF3N8O2 and a molecular weight of 560.97 g/mol. Its IUPAC name is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide.

Molecular Properties

• Compound Name: 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide
• PubChem CID: 171067716
• Molecular Formula: C25H24ClF3N8O2
• Molecular Weight: 560.97 g/mol
• Exact Mass: 560.17
• IUPAC Name: 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide
• SMILES: N#Cc1[nH]ncc1-c1cc(NCCCNC(=O)CCNCc2ccc(OC(F)(F)F)c(Cl)c2)c2cn[nH]c2c1
• InChI: InChI=1S/C25H24ClF3N8O2/c26-19-8-15(2-3-23(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)17-13-34-37-22(17)11-30/h2-3,8-10,13-14,31-32H,1,4-7,12H2,(H,33,38)(H,34,37)(H,35,36)
• InChIKey: ZJYJDRGAQHFPSP-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 143.54 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	560.97
LogP ≤ 5	4.47
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-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide?

The IUPAC name of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide (CID 171067716) is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(5-cyano-1H-pyrazol-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-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide?

The canonical SMILES for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide is N#Cc1[nH]ncc1-c1cc(NCCCNC(=O)CCNCc2ccc(OC(F)(F)F)c(Cl)c2)c2cn[nH]c2c1.

What is the InChIKey of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide?

The InChIKey is ZJYJDRGAQHFPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N8O2/c26-19-8-15(2-3-23(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)17-13-34-37-22(17)11-30/h2-3,8-10,13-14,31-32H,1,4-7,12H2,(H,33,38)(H,34,37)(H,35,36).

What are the key properties of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide?

3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide has a molecular weight of 560.97 g/mol, XLogP of 4.47, 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-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide is sourced from PubChem (CID 171067716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).