6-[[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-3-(3-hydroxyazetidin-1-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-(3-hydroxyazetidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile

C42H42F3N11O3 — CID 170111655

About 6-[[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-3-(3-hydroxyazetidin-1-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-(3-hydroxyazetidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile

6-[[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-3-(3-hydroxyazetidin-1-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-(3-hydroxyazetidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile (PubChem CID 170111655) has the molecular formula C42H42F3N11O3 and a molecular weight of 805.87 g/mol. Its IUPAC name is 6-[[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-3-(3-hydroxyazetidin-1-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-(3-hydroxyazetidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile.

Molecular Properties

• Compound Name: 6-[[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-3-(3-hydroxyazetidin-1-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-(3-hydroxyazetidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile
• PubChem CID: 170111655
• Molecular Formula: C42H42F3N11O3
• Molecular Weight: 805.87 g/mol
• Exact Mass: 805.34
• IUPAC Name: 6-[[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-3-(3-hydroxyazetidin-1-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-(3-hydroxyazetidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile
• SMILES: COc1c([C@@H](C)Nc2nnc(C)c3ncc(N4CC(O)C4)cc23)ccc(Cc2nnc(N[C@H](C)c3cccc(C(C)(F)F)c3F)c3cc(N4CC(O)C4)cnc23)c1C#N
• InChI: InChI=1S/C42H42F3N11O3/c1-21(29-7-6-8-34(36(29)43)42(4,44)45)49-41-32-13-26(56-19-28(58)20-56)16-48-38(32)35(52-54-41)11-24-9-10-30(39(59-5)33(24)14-46)22(2)50-40-31-12-25(55-17-27(57)18-55)15-47-37(31)23(3)51-53-40/h6-10,12-13,15-16,21-22,27-28,57-58H,11,17-20H2,1-5H3,(H,49,54)(H,50,53)/t21-,22-/m1/s1
• InChIKey: UTPOMZFZQAGXOQ-FGZHOGPDSA-N
• XLogP: 6.10
• TPSA: 181.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.87
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-3-(3-hydroxyazetidin-1-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-(3-hydroxyazetidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile?

The IUPAC name of 6-[[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-3-(3-hydroxyazetidin-1-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-(3-hydroxyazetidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile (CID 170111655) is 6-[[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-3-(3-hydroxyazetidin-1-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-(3-hydroxyazetidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile.

What is the SMILES notation for 6-[[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-3-(3-hydroxyazetidin-1-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-(3-hydroxyazetidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile?

The canonical SMILES for 6-[[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-3-(3-hydroxyazetidin-1-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-(3-hydroxyazetidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile is COc1c([C@@H](C)Nc2nnc(C)c3ncc(N4CC(O)C4)cc23)ccc(Cc2nnc(N[C@H](C)c3cccc(C(C)(F)F)c3F)c3cc(N4CC(O)C4)cnc23)c1C#N.

What is the InChIKey of 6-[[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-3-(3-hydroxyazetidin-1-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-(3-hydroxyazetidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile?

The InChIKey is UTPOMZFZQAGXOQ-FGZHOGPDSA-N. The full InChI is InChI=1S/C42H42F3N11O3/c1-21(29-7-6-8-34(36(29)43)42(4,44)45)49-41-32-13-26(56-19-28(58)20-56)16-48-38(32)35(52-54-41)11-24-9-10-30(39(59-5)33(24)14-46)22(2)50-40-31-12-25(55-17-27(57)18-55)15-47-37(31)23(3)51-53-40/h6-10,12-13,15-16,21-22,27-28,57-58H,11,17-20H2,1-5H3,(H,49,54)(H,50,53)/t21-,22-/m1/s1.

What are the key properties of 6-[[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-3-(3-hydroxyazetidin-1-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-(3-hydroxyazetidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile?

6-[[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-3-(3-hydroxyazetidin-1-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-(3-hydroxyazetidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile has a molecular weight of 805.87 g/mol, XLogP of 6.10, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-3-(3-hydroxyazetidin-1-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-3-[(1R)-1-[[3-(3-hydroxyazetidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-methoxybenzonitrile is sourced from PubChem (CID 170111655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).