1-[8-[[6-fluoro-4-[(1R)-1-[[3-(4-hydroxy-4-methylpiperidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-3-methyl-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol

C47H50F8N10O2 — CID 170112120

About 1-[8-[[6-fluoro-4-[(1R)-1-[[3-(4-hydroxy-4-methylpiperidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-3-methyl-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol

1-[8-[[6-fluoro-4-[(1R)-1-[[3-(4-hydroxy-4-methylpiperidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-3-methyl-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol (PubChem CID 170112120) has the molecular formula C47H50F8N10O2 and a molecular weight of 938.97 g/mol. Its IUPAC name is 1-[8-[[6-fluoro-4-[(1R)-1-[[3-(4-hydroxy-4-methylpiperidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-3-methyl-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol.

Molecular Properties

• Compound Name: 1-[8-[[6-fluoro-4-[(1R)-1-[[3-(4-hydroxy-4-methylpiperidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-3-methyl-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol
• PubChem CID: 170112120
• Molecular Formula: C47H50F8N10O2
• Molecular Weight: 938.97 g/mol
• Exact Mass: 938.40
• IUPAC Name: 1-[8-[[6-fluoro-4-[(1R)-1-[[3-(4-hydroxy-4-methylpiperidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-3-methyl-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol
• SMILES: Cc1c([C@@H](C)Nc2nnc(C)c3ncc(N4CCC(C)(O)CC4)cc23)cc(F)c(Cc2nnc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c3cc(N4CCC(C)(O)CC4)cnc23)c1C(F)(F)F
• InChI: InChI=1S/C47H50F8N10O2/c1-24-31(26(3)59-42-33-18-28(22-56-40(33)27(4)60-62-42)64-14-10-44(5,66)11-15-64)20-36(48)32(38(24)47(53,54)55)21-37-41-34(19-29(23-57-41)65-16-12-45(6,67)13-17-65)43(63-61-37)58-25(2)30-8-7-9-35(39(30)49)46(50,51)52/h7-9,18-20,22-23,25-26,66-67H,10-17,21H2,1-6H3,(H,58,63)(H,59,62)/t25-,26-/m1/s1
• InChIKey: YDZCASCBLTVDIC-CLJLJLNGSA-N
• XLogP: 9.94
• TPSA: 148.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.97
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[8-[[6-fluoro-4-[(1R)-1-[[3-(4-hydroxy-4-methylpiperidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-3-methyl-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol?

The IUPAC name of 1-[8-[[6-fluoro-4-[(1R)-1-[[3-(4-hydroxy-4-methylpiperidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-3-methyl-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol (CID 170112120) is 1-[8-[[6-fluoro-4-[(1R)-1-[[3-(4-hydroxy-4-methylpiperidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-3-methyl-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol.

What is the SMILES notation for 1-[8-[[6-fluoro-4-[(1R)-1-[[3-(4-hydroxy-4-methylpiperidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-3-methyl-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol?

The canonical SMILES for 1-[8-[[6-fluoro-4-[(1R)-1-[[3-(4-hydroxy-4-methylpiperidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-3-methyl-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol is Cc1c([C@@H](C)Nc2nnc(C)c3ncc(N4CCC(C)(O)CC4)cc23)cc(F)c(Cc2nnc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c3cc(N4CCC(C)(O)CC4)cnc23)c1C(F)(F)F.

What is the InChIKey of 1-[8-[[6-fluoro-4-[(1R)-1-[[3-(4-hydroxy-4-methylpiperidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-3-methyl-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol?

The InChIKey is YDZCASCBLTVDIC-CLJLJLNGSA-N. The full InChI is InChI=1S/C47H50F8N10O2/c1-24-31(26(3)59-42-33-18-28(22-56-40(33)27(4)60-62-42)64-14-10-44(5,66)11-15-64)20-36(48)32(38(24)47(53,54)55)21-37-41-34(19-29(23-57-41)65-16-12-45(6,67)13-17-65)43(63-61-37)58-25(2)30-8-7-9-35(39(30)49)46(50,51)52/h7-9,18-20,22-23,25-26,66-67H,10-17,21H2,1-6H3,(H,58,63)(H,59,62)/t25-,26-/m1/s1.

What are the key properties of 1-[8-[[6-fluoro-4-[(1R)-1-[[3-(4-hydroxy-4-methylpiperidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-3-methyl-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol?

1-[8-[[6-fluoro-4-[(1R)-1-[[3-(4-hydroxy-4-methylpiperidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-3-methyl-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol has a molecular weight of 938.97 g/mol, XLogP of 9.94, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[[6-fluoro-4-[(1R)-1-[[3-(4-hydroxy-4-methylpiperidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-3-methyl-2-(trifluoromethyl)phenyl]methyl]-5-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 170112120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).