[2-[6-amino-5-[8-[2-(7-azaspiro[3.5]nonan-2-yloxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-3-hydroxyphenyl] 2,2,2-trifluoroacetate

C31H34F3N7O4 — CID 168903849

About [2-[6-amino-5-[8-[2-(7-azaspiro[3.5]nonan-2-yloxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-3-hydroxyphenyl] 2,2,2-trifluoroacetate

[2-[6-amino-5-[8-[2-(7-azaspiro[3.5]nonan-2-yloxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-3-hydroxyphenyl] 2,2,2-trifluoroacetate (PubChem CID 168903849) has the molecular formula C31H34F3N7O4 and a molecular weight of 625.65 g/mol. Its IUPAC name is [2-[6-amino-5-[8-[2-(7-azaspiro[3.5]nonan-2-yloxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-3-hydroxyphenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[6-amino-5-[8-[2-(7-azaspiro[3.5]nonan-2-yloxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-3-hydroxyphenyl] 2,2,2-trifluoroacetate
• PubChem CID: 168903849
• Molecular Formula: C31H34F3N7O4
• Molecular Weight: 625.65 g/mol
• Exact Mass: 625.26
• IUPAC Name: [2-[6-amino-5-[8-[2-(7-azaspiro[3.5]nonan-2-yloxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-3-hydroxyphenyl] 2,2,2-trifluoroacetate
• SMILES: Nc1nnc(-c2c(O)cccc2OC(=O)C(F)(F)F)cc1N1CC2CCC(C1)N2c1ccnc(OC2CC3(CCNCC3)C2)c1
• InChI: InChI=1S/C31H34F3N7O4/c32-31(33,34)29(43)45-25-3-1-2-24(42)27(25)22-13-23(28(35)39-38-22)40-16-19-4-5-20(17-40)41(19)18-6-9-37-26(12-18)44-21-14-30(15-21)7-10-36-11-8-30/h1-3,6,9,12-13,19-21,36,42H,4-5,7-8,10-11,14-17H2,(H2,35,39)
• InChIKey: DXEQJJQZSLHDIT-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 138.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.65
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[6-amino-5-[8-[2-(7-azaspiro[3.5]nonan-2-yloxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-3-hydroxyphenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[6-amino-5-[8-[2-(7-azaspiro[3.5]nonan-2-yloxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-3-hydroxyphenyl] 2,2,2-trifluoroacetate (CID 168903849) is [2-[6-amino-5-[8-[2-(7-azaspiro[3.5]nonan-2-yloxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-3-hydroxyphenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[6-amino-5-[8-[2-(7-azaspiro[3.5]nonan-2-yloxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-3-hydroxyphenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[6-amino-5-[8-[2-(7-azaspiro[3.5]nonan-2-yloxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-3-hydroxyphenyl] 2,2,2-trifluoroacetate is Nc1nnc(-c2c(O)cccc2OC(=O)C(F)(F)F)cc1N1CC2CCC(C1)N2c1ccnc(OC2CC3(CCNCC3)C2)c1.

What is the InChIKey of [2-[6-amino-5-[8-[2-(7-azaspiro[3.5]nonan-2-yloxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-3-hydroxyphenyl] 2,2,2-trifluoroacetate?

The InChIKey is DXEQJJQZSLHDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N7O4/c32-31(33,34)29(43)45-25-3-1-2-24(42)27(25)22-13-23(28(35)39-38-22)40-16-19-4-5-20(17-40)41(19)18-6-9-37-26(12-18)44-21-14-30(15-21)7-10-36-11-8-30/h1-3,6,9,12-13,19-21,36,42H,4-5,7-8,10-11,14-17H2,(H2,35,39).

What are the key properties of [2-[6-amino-5-[8-[2-(7-azaspiro[3.5]nonan-2-yloxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-3-hydroxyphenyl] 2,2,2-trifluoroacetate?

[2-[6-amino-5-[8-[2-(7-azaspiro[3.5]nonan-2-yloxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-3-hydroxyphenyl] 2,2,2-trifluoroacetate has a molecular weight of 625.65 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-amino-5-[8-[2-(7-azaspiro[3.5]nonan-2-yloxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-3-hydroxyphenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 168903849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).