3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[3-(methylamino)-6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide

C24H27ClF3N9O2 — CID 171067568

About 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[3-(methylamino)-6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide

3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[3-(methylamino)-6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide (PubChem CID 171067568) has the molecular formula C24H27ClF3N9O2 and a molecular weight of 565.99 g/mol. Its IUPAC name is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[3-(methylamino)-6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide.

Molecular Properties

• Compound Name: 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[3-(methylamino)-6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide
• PubChem CID: 171067568
• Molecular Formula: C24H27ClF3N9O2
• Molecular Weight: 565.99 g/mol
• Exact Mass: 565.19
• IUPAC Name: 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[3-(methylamino)-6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide
• SMILES: CNc1n[nH]c2cc(-n3cnnc3)cc(NCCCNC(=O)CCNCc3ccc(OC(F)(F)F)c(Cl)c3)c12
• InChI: InChI=1S/C24H27ClF3N9O2/c1-29-23-22-18(10-16(11-19(22)35-36-23)37-13-33-34-14-37)31-6-2-7-32-21(38)5-8-30-12-15-3-4-20(17(25)9-15)39-24(26,27)28/h3-4,9-11,13-14,30-31H,2,5-8,12H2,1H3,(H,32,38)(H2,29,35,36)
• InChIKey: TTYRWIFZEDBBCG-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 133.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.99
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[[3-(methylamino)-6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide?

The IUPAC name of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[3-(methylamino)-6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide (CID 171067568) is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[3-(methylamino)-6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide.

What is the SMILES notation for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[3-(methylamino)-6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide?

The canonical SMILES for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[3-(methylamino)-6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide is CNc1n[nH]c2cc(-n3cnnc3)cc(NCCCNC(=O)CCNCc3ccc(OC(F)(F)F)c(Cl)c3)c12.

What is the InChIKey of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[3-(methylamino)-6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide?

The InChIKey is TTYRWIFZEDBBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF3N9O2/c1-29-23-22-18(10-16(11-19(22)35-36-23)37-13-33-34-14-37)31-6-2-7-32-21(38)5-8-30-12-15-3-4-20(17(25)9-15)39-24(26,27)28/h3-4,9-11,13-14,30-31H,2,5-8,12H2,1H3,(H,32,38)(H2,29,35,36).

What are the key properties of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[3-(methylamino)-6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide?

3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[3-(methylamino)-6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide has a molecular weight of 565.99 g/mol, XLogP of 3.84, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[3-(methylamino)-6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide is sourced from PubChem (CID 171067568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).