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

C24H27F3N8O3 — CID 171067943

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

3-[[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide (PubChem CID 171067943) has the molecular formula C24H27F3N8O3 and a molecular weight of 532.53 g/mol. Its IUPAC name is 3-[[3-(hydroxymethyl)-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-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide
• PubChem CID: 171067943
• Molecular Formula: C24H27F3N8O3
• Molecular Weight: 532.53 g/mol
• Exact Mass: 532.22
• IUPAC Name: 3-[[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide
• SMILES: O=C(CCNCc1ccc(OC(F)(F)F)c(CO)c1)NCCCNc1cc(-n2cnnc2)cc2[nH]ncc12
• InChI: InChI=1S/C24H27F3N8O3/c25-24(26,27)38-22-3-2-16(8-17(22)13-36)11-28-7-4-23(37)30-6-1-5-29-20-9-18(35-14-32-33-15-35)10-21-19(20)12-31-34-21/h2-3,8-10,12,14-15,28-29,36H,1,4-7,11,13H2,(H,30,37)(H,31,34)
• InChIKey: BWIKMAVDJREIBU-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 142.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.53
LogP ≤ 5	2.63
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-(hydroxymethyl)-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-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide (CID 171067943) is 3-[[3-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide is O=C(CCNCc1ccc(OC(F)(F)F)c(CO)c1)NCCCNc1cc(-n2cnnc2)cc2[nH]ncc12.

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

The InChIKey is BWIKMAVDJREIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N8O3/c25-24(26,27)38-22-3-2-16(8-17(22)13-36)11-28-7-4-23(37)30-6-1-5-29-20-9-18(35-14-32-33-15-35)10-21-19(20)12-31-34-21/h2-3,8-10,12,14-15,28-29,36H,1,4-7,11,13H2,(H,30,37)(H,31,34).

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

3-[[3-(hydroxymethyl)-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 532.53 g/mol, XLogP of 2.63, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(hydroxymethyl)-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 171067943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).