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

C24H24F3N9O2 — CID 171067696

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

3-[[3-cyano-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide (PubChem CID 171067696) has the molecular formula C24H24F3N9O2 and a molecular weight of 527.51 g/mol. Its IUPAC name is 3-[[3-cyano-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide.

Molecular Properties

• Compound Name: 3-[[3-cyano-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide
• PubChem CID: 171067696
• Molecular Formula: C24H24F3N9O2
• Molecular Weight: 527.51 g/mol
• Exact Mass: 527.20
• IUPAC Name: 3-[[3-cyano-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide
• SMILES: N#Cc1cc(CNCCC(=O)NCCCNc2cc(-n3cnnc3)cc3[nH]ncc23)ccc1OC(F)(F)F
• InChI: InChI=1S/C24H24F3N9O2/c25-24(26,27)38-22-3-2-16(8-17(22)11-28)12-29-7-4-23(37)31-6-1-5-30-20-9-18(36-14-33-34-15-36)10-21-19(20)13-32-35-21/h2-3,8-10,13-15,29-30H,1,4-7,12H2,(H,31,37)(H,32,35)
• InChIKey: VHFVNWVVBBUAJN-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 145.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.51
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
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-cyano-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide?

The IUPAC name of 3-[[3-cyano-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide (CID 171067696) is 3-[[3-cyano-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide.

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

The canonical SMILES for 3-[[3-cyano-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide is N#Cc1cc(CNCCC(=O)NCCCNc2cc(-n3cnnc3)cc3[nH]ncc23)ccc1OC(F)(F)F.

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

The InChIKey is VHFVNWVVBBUAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N9O2/c25-24(26,27)38-22-3-2-16(8-17(22)11-28)12-29-7-4-23(37)31-6-1-5-30-20-9-18(36-14-33-34-15-36)10-21-19(20)13-32-35-21/h2-3,8-10,13-15,29-30H,1,4-7,12H2,(H,31,37)(H,32,35).

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

3-[[3-cyano-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide has a molecular weight of 527.51 g/mol, XLogP of 3.01, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-cyano-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide is sourced from PubChem (CID 171067696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).