6-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile

C50H56F3N13O3 — CID 170111206

About 6-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile

6-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile (PubChem CID 170111206) has the molecular formula C50H56F3N13O3 and a molecular weight of 944.08 g/mol. Its IUPAC name is 6-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile.

Molecular Properties

• Compound Name: 6-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile
• PubChem CID: 170111206
• Molecular Formula: C50H56F3N13O3
• Molecular Weight: 944.08 g/mol
• Exact Mass: 943.46
• IUPAC Name: 6-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile
• SMILES: COc1c([C@@H](C)Nc2nnc(C)c3ncc(N4CCN5CCOC[C@@H]5C4)cc23)ccc(Cc2nnc(N[C@H](C)c3cccc(C(C)(F)F)c3F)c3cc(N4CCN5CCOC[C@@H]5C4)cnc23)c1C#N
• InChI: InChI=1S/C50H56F3N13O3/c1-29(37-7-6-8-42(44(37)51)50(4,52)53)57-49-40-21-34(66-14-12-64-16-18-69-28-36(64)26-66)24-56-46(40)43(60-62-49)19-32-9-10-38(47(67-5)41(32)22-54)30(2)58-48-39-20-33(23-55-45(39)31(3)59-61-48)65-13-11-63-15-17-68-27-35(63)25-65/h6-10,20-21,23-24,29-30,35-36H,11-19,25-28H2,1-5H3,(H,57,62)(H,58,61)/t29-,30-,35+,36+/m1/s1
• InChIKey: YUQUAZPORRVENV-PQFLWIRSSA-N
• XLogP: 6.78
• TPSA: 165.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.08
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile?

The IUPAC name of 6-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile (CID 170111206) is 6-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile.

What is the SMILES notation for 6-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile?

The canonical SMILES for 6-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile is COc1c([C@@H](C)Nc2nnc(C)c3ncc(N4CCN5CCOC[C@@H]5C4)cc23)ccc(Cc2nnc(N[C@H](C)c3cccc(C(C)(F)F)c3F)c3cc(N4CCN5CCOC[C@@H]5C4)cnc23)c1C#N.

What is the InChIKey of 6-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile?

The InChIKey is YUQUAZPORRVENV-PQFLWIRSSA-N. The full InChI is InChI=1S/C50H56F3N13O3/c1-29(37-7-6-8-42(44(37)51)50(4,52)53)57-49-40-21-34(66-14-12-64-16-18-69-28-36(64)26-66)24-56-46(40)43(60-62-49)19-32-9-10-38(47(67-5)41(32)22-54)30(2)58-48-39-20-33(23-55-45(39)31(3)59-61-48)65-13-11-63-15-17-68-27-35(63)25-65/h6-10,20-21,23-24,29-30,35-36H,11-19,25-28H2,1-5H3,(H,57,62)(H,58,61)/t29-,30-,35+,36+/m1/s1.

What are the key properties of 6-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile?

6-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile has a molecular weight of 944.08 g/mol, XLogP of 6.78, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile is sourced from PubChem (CID 170111206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).