tert-butyl 3-[[6-[4-fluoro-6-methoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C31H40FN7O4 — CID 175793133

About tert-butyl 3-[[6-[4-fluoro-6-methoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[[6-[4-fluoro-6-methoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175793133) has the molecular formula C31H40FN7O4 and a molecular weight of 593.70 g/mol. Its IUPAC name is tert-butyl 3-[[6-[4-fluoro-6-methoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[6-[4-fluoro-6-methoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 175793133
• Molecular Formula: C31H40FN7O4
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.31
• IUPAC Name: tert-butyl 3-[[6-[4-fluoro-6-methoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COc1nc(-c2ccc(N(C)C3CC4CCC(C3)N4C(=O)OC(C)(C)C)nn2)cc(F)c1-c1cnn(C2CCCCO2)c1
• InChI: InChI=1S/C31H40FN7O4/c1-31(2,3)43-30(40)39-20-9-10-21(39)15-22(14-20)37(4)26-12-11-24(35-36-26)25-16-23(32)28(29(34-25)41-5)19-17-33-38(18-19)27-8-6-7-13-42-27/h11-12,16-18,20-22,27H,6-10,13-15H2,1-5H3
• InChIKey: DANAOXZIAWKHDT-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 107.73 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.70
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-[4-fluoro-6-methoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[[6-[4-fluoro-6-methoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 175793133) is tert-butyl 3-[[6-[4-fluoro-6-methoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[[6-[4-fluoro-6-methoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[[6-[4-fluoro-6-methoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1nc(-c2ccc(N(C)C3CC4CCC(C3)N4C(=O)OC(C)(C)C)nn2)cc(F)c1-c1cnn(C2CCCCO2)c1.

What is the InChIKey of tert-butyl 3-[[6-[4-fluoro-6-methoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is DANAOXZIAWKHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN7O4/c1-31(2,3)43-30(40)39-20-9-10-21(39)15-22(14-20)37(4)26-12-11-24(35-36-26)25-16-23(32)28(29(34-25)41-5)19-17-33-38(18-19)27-8-6-7-13-42-27/h11-12,16-18,20-22,27H,6-10,13-15H2,1-5H3.

What are the key properties of tert-butyl 3-[[6-[4-fluoro-6-methoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[[6-[4-fluoro-6-methoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 593.70 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[6-[4-fluoro-6-methoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175793133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).