6-[[5-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methoxy-3-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]benzonitrile

C45H47F2N11O3 — CID 170110084

About 6-[[5-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methoxy-3-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]benzonitrile

6-[[5-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methoxy-3-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]benzonitrile (PubChem CID 170110084) has the molecular formula C45H47F2N11O3 and a molecular weight of 827.94 g/mol. Its IUPAC name is 6-[[5-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methoxy-3-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 6-[[5-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methoxy-3-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]benzonitrile
• PubChem CID: 170110084
• Molecular Formula: C45H47F2N11O3
• Molecular Weight: 827.94 g/mol
• Exact Mass: 827.38
• IUPAC Name: 6-[[5-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methoxy-3-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]benzonitrile
• SMILES: COc1c([C@@H](C)Nc2nnc(C)c3ncc(N4CCOCC4)cc23)ccc(Cc2nnc(N[C@H](C)c3cccc(C(C)(F)F)c3)c3cc(N4CC5(COC5)C4)cnc23)c1C#N
• InChI: InChI=1S/C45H47F2N11O3/c1-26(29-7-6-8-31(15-29)44(4,46)47)51-43-36-18-33(58-22-45(23-58)24-61-25-45)21-50-40(36)38(54-56-43)16-30-9-10-34(41(59-5)37(30)19-48)27(2)52-42-35-17-32(57-11-13-60-14-12-57)20-49-39(35)28(3)53-55-42/h6-10,15,17-18,20-21,26-27H,11-14,16,22-25H2,1-5H3,(H,51,56)(H,52,55)/t26-,27-/m1/s1
• InChIKey: PCICASHHWRQQTG-KAYWLYCHSA-N
• XLogP: 7.27
• TPSA: 159.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.94
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methoxy-3-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]benzonitrile?

The IUPAC name of 6-[[5-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methoxy-3-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]benzonitrile (CID 170110084) is 6-[[5-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methoxy-3-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]benzonitrile.

What is the SMILES notation for 6-[[5-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methoxy-3-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]benzonitrile?

The canonical SMILES for 6-[[5-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methoxy-3-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]benzonitrile is COc1c([C@@H](C)Nc2nnc(C)c3ncc(N4CCOCC4)cc23)ccc(Cc2nnc(N[C@H](C)c3cccc(C(C)(F)F)c3)c3cc(N4CC5(COC5)C4)cnc23)c1C#N.

What is the InChIKey of 6-[[5-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methoxy-3-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]benzonitrile?

The InChIKey is PCICASHHWRQQTG-KAYWLYCHSA-N. The full InChI is InChI=1S/C45H47F2N11O3/c1-26(29-7-6-8-31(15-29)44(4,46)47)51-43-36-18-33(58-22-45(23-58)24-61-25-45)21-50-40(36)38(54-56-43)16-30-9-10-34(41(59-5)37(30)19-48)27(2)52-42-35-17-32(57-11-13-60-14-12-57)20-49-39(35)28(3)53-55-42/h6-10,15,17-18,20-21,26-27H,11-14,16,22-25H2,1-5H3,(H,51,56)(H,52,55)/t26-,27-/m1/s1.

What are the key properties of 6-[[5-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methoxy-3-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]benzonitrile?

6-[[5-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methoxy-3-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]benzonitrile has a molecular weight of 827.94 g/mol, XLogP of 7.27, 12 rotatable bonds, 2 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)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methyl]-2-methoxy-3-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]benzonitrile is sourced from PubChem (CID 170110084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).