N-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)oxy]ethoxy]butan-1-amine

C29H29F3N6O4 — CID 171066734

About N-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)oxy]ethoxy]butan-1-amine

N-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)oxy]ethoxy]butan-1-amine (PubChem CID 171066734) has the molecular formula C29H29F3N6O4 and a molecular weight of 582.58 g/mol. Its IUPAC name is N-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)oxy]ethoxy]butan-1-amine.

Molecular Properties

• Compound Name: N-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)oxy]ethoxy]butan-1-amine
• PubChem CID: 171066734
• Molecular Formula: C29H29F3N6O4
• Molecular Weight: 582.58 g/mol
• Exact Mass: 582.22
• IUPAC Name: N-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)oxy]ethoxy]butan-1-amine
• SMILES: FC(F)(F)Oc1cc(CNCCCCOCCOc2cc(-c3ccnnc3)cc3[nH]ncc23)cc(Cc2cnco2)c1
• InChI: InChI=1S/C29H29F3N6O4/c30-29(31,32)42-24-10-20(11-25-17-34-19-41-25)9-21(12-24)15-33-4-1-2-6-39-7-8-40-28-14-23(22-3-5-35-36-16-22)13-27-26(28)18-37-38-27/h3,5,9-10,12-14,16-19,33H,1-2,4,6-8,11,15H2,(H,37,38)
• InChIKey: KQXXMCMJVQVWKW-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 120.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.58
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
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 N-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)oxy]ethoxy]butan-1-amine?

The IUPAC name of N-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)oxy]ethoxy]butan-1-amine (CID 171066734) is N-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)oxy]ethoxy]butan-1-amine.

What is the SMILES notation for N-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)oxy]ethoxy]butan-1-amine?

The canonical SMILES for N-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)oxy]ethoxy]butan-1-amine is FC(F)(F)Oc1cc(CNCCCCOCCOc2cc(-c3ccnnc3)cc3[nH]ncc23)cc(Cc2cnco2)c1.

What is the InChIKey of N-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)oxy]ethoxy]butan-1-amine?

The InChIKey is KQXXMCMJVQVWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O4/c30-29(31,32)42-24-10-20(11-25-17-34-19-41-25)9-21(12-24)15-33-4-1-2-6-39-7-8-40-28-14-23(22-3-5-35-36-16-22)13-27-26(28)18-37-38-27/h3,5,9-10,12-14,16-19,33H,1-2,4,6-8,11,15H2,(H,37,38).

What are the key properties of N-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)oxy]ethoxy]butan-1-amine?

N-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)oxy]ethoxy]butan-1-amine has a molecular weight of 582.58 g/mol, XLogP of 5.46, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)oxy]ethoxy]butan-1-amine is sourced from PubChem (CID 171066734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).