2-[[5-[6-[[6-[3-(5,8-dioxa-2-azaspiro[3.5]nonan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorobenzaldehyde;N-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine

C39H50F4N8O5 — CID 176923572

About 2-[[5-[6-[[6-[3-(5,8-dioxa-2-azaspiro[3.5]nonan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorobenzaldehyde;N-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine

2-[[5-[6-[[6-[3-(5,8-dioxa-2-azaspiro[3.5]nonan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorobenzaldehyde;N-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine (PubChem CID 176923572) has the molecular formula C39H50F4N8O5 and a molecular weight of 786.87 g/mol. Its IUPAC name is 2-[[5-[6-[[6-[3-(5,8-dioxa-2-azaspiro[3.5]nonan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorobenzaldehyde;N-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine.

Molecular Properties

• Compound Name: 2-[[5-[6-[[6-[3-(5,8-dioxa-2-azaspiro[3.5]nonan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorobenzaldehyde;N-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine
• PubChem CID: 176923572
• Molecular Formula: C39H50F4N8O5
• Molecular Weight: 786.87 g/mol
• Exact Mass: 786.38
• IUPAC Name: 2-[[5-[6-[[6-[3-(5,8-dioxa-2-azaspiro[3.5]nonan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorobenzaldehyde;N-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine
• SMILES: CC(C)N(C)CC(F)(F)F.O=Cc1cc(F)ccc1Oc1nncnc1N1CC2(CC(Oc3ccnc4c3CN(CCCN3CC5(COCCO5)C3)CC4)C2)C1
• InChI: InChI=1S/C33H38FN7O5.C6H12F3N/c34-24-2-3-28(23(12-24)16-42)46-31-30(36-22-37-38-31)41-17-32(18-41)13-25(14-32)45-29-4-6-35-27-5-9-39(15-26(27)29)7-1-8-40-19-33(20-40)21-43-10-11-44-33;1-5(2)10(3)4-6(7,8)9/h2-4,6,12,16,22,25H,1,5,7-11,13-15,17-21H2;5H,4H2,1-3H3
• InChIKey: LDPNPOJPCVEMGY-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 118.51 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.87
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[6-[[6-[3-(5,8-dioxa-2-azaspiro[3.5]nonan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorobenzaldehyde;N-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine?

The IUPAC name of 2-[[5-[6-[[6-[3-(5,8-dioxa-2-azaspiro[3.5]nonan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorobenzaldehyde;N-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine (CID 176923572) is 2-[[5-[6-[[6-[3-(5,8-dioxa-2-azaspiro[3.5]nonan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorobenzaldehyde;N-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine.

What is the SMILES notation for 2-[[5-[6-[[6-[3-(5,8-dioxa-2-azaspiro[3.5]nonan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorobenzaldehyde;N-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine?

The canonical SMILES for 2-[[5-[6-[[6-[3-(5,8-dioxa-2-azaspiro[3.5]nonan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorobenzaldehyde;N-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine is CC(C)N(C)CC(F)(F)F.O=Cc1cc(F)ccc1Oc1nncnc1N1CC2(CC(Oc3ccnc4c3CN(CCCN3CC5(COCCO5)C3)CC4)C2)C1.

What is the InChIKey of 2-[[5-[6-[[6-[3-(5,8-dioxa-2-azaspiro[3.5]nonan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorobenzaldehyde;N-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine?

The InChIKey is LDPNPOJPCVEMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN7O5.C6H12F3N/c34-24-2-3-28(23(12-24)16-42)46-31-30(36-22-37-38-31)41-17-32(18-41)13-25(14-32)45-29-4-6-35-27-5-9-39(15-26(27)29)7-1-8-40-19-33(20-40)21-43-10-11-44-33;1-5(2)10(3)4-6(7,8)9/h2-4,6,12,16,22,25H,1,5,7-11,13-15,17-21H2;5H,4H2,1-3H3.

What are the key properties of 2-[[5-[6-[[6-[3-(5,8-dioxa-2-azaspiro[3.5]nonan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorobenzaldehyde;N-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine?

2-[[5-[6-[[6-[3-(5,8-dioxa-2-azaspiro[3.5]nonan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorobenzaldehyde;N-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine has a molecular weight of 786.87 g/mol, XLogP of 4.80, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[6-[[6-[3-(5,8-dioxa-2-azaspiro[3.5]nonan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorobenzaldehyde;N-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine is sourced from PubChem (CID 176923572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).