1-[3-[(1R)-1-[(7-chloro-4-methylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol;1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane

C50H57ClF6N10O4 — CID 159408371

About 1-[3-[(1R)-1-[(7-chloro-4-methylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol;1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane

1-[3-[(1R)-1-[(7-chloro-4-methylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol;1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 159408371) has the molecular formula C50H57ClF6N10O4 and a molecular weight of 1011.51 g/mol. Its IUPAC name is 1-[3-[(1R)-1-[(7-chloro-4-methylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol;1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

• Compound Name: 1-[3-[(1R)-1-[(7-chloro-4-methylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol;1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane
• PubChem CID: 159408371
• Molecular Formula: C50H57ClF6N10O4
• Molecular Weight: 1011.51 g/mol
• Exact Mass: 1010.42
• IUPAC Name: 1-[3-[(1R)-1-[(7-chloro-4-methylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol;1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane
• SMILES: C1O[C@H]2CN[C@@H]1C2.Cc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc(Cl)ncc12.Cc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc(N3C[C@H]4C[C@@H]3CO4)ncc12
• InChI: InChI=1S/C25H28F3N5O2.C20H20ClF3N4O.C5H9NO/c1-13(17-6-5-7-20(22(17)26)25(27,28)24(3,4)34)30-23-18-9-21(29-10-19(18)14(2)31-32-23)33-11-16-8-15(33)12-35-16;1-10(12-6-5-7-15(17(12)22)20(23,24)19(3,4)29)26-18-13-8-16(21)25-9-14(13)11(2)27-28-18;1-4-3-7-5(1)2-6-4/h5-7,9-10,13,15-16,34H,8,11-12H2,1-4H3,(H,30,32);5-10,29H,1-4H3,(H,26,28);4-6H,1-3H2/t13-,15-,16-;10-;4-,5-/m111/s1
• InChIKey: LOGHWQZATBQTQV-XLPDBYIWSA-N
• XLogP: 9.39
• TPSA: 175.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.51
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R)-1-[(7-chloro-4-methylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol;1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane?

The IUPAC name of 1-[3-[(1R)-1-[(7-chloro-4-methylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol;1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane (CID 159408371) is 1-[3-[(1R)-1-[(7-chloro-4-methylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol;1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane.

What is the SMILES notation for 1-[3-[(1R)-1-[(7-chloro-4-methylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol;1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane?

The canonical SMILES for 1-[3-[(1R)-1-[(7-chloro-4-methylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol;1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane is C1O[C@H]2CN[C@@H]1C2.Cc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc(Cl)ncc12.Cc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc(N3C[C@H]4C[C@@H]3CO4)ncc12.

What is the InChIKey of 1-[3-[(1R)-1-[(7-chloro-4-methylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol;1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane?

The InChIKey is LOGHWQZATBQTQV-XLPDBYIWSA-N. The full InChI is InChI=1S/C25H28F3N5O2.C20H20ClF3N4O.C5H9NO/c1-13(17-6-5-7-20(22(17)26)25(27,28)24(3,4)34)30-23-18-9-21(29-10-19(18)14(2)31-32-23)33-11-16-8-15(33)12-35-16;1-10(12-6-5-7-15(17(12)22)20(23,24)19(3,4)29)26-18-13-8-16(21)25-9-14(13)11(2)27-28-18;1-4-3-7-5(1)2-6-4/h5-7,9-10,13,15-16,34H,8,11-12H2,1-4H3,(H,30,32);5-10,29H,1-4H3,(H,26,28);4-6H,1-3H2/t13-,15-,16-;10-;4-,5-/m111/s1.

What are the key properties of 1-[3-[(1R)-1-[(7-chloro-4-methylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol;1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane?

1-[3-[(1R)-1-[(7-chloro-4-methylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol;1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 1011.51 g/mol, XLogP of 9.39, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(1R)-1-[(7-chloro-4-methylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol;1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol;(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 159408371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).