5-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-2-fluorophenol

C26H29F3N6O4 — CID 172563190

About 5-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-2-fluorophenol

5-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-2-fluorophenol (PubChem CID 172563190) has the molecular formula C26H29F3N6O4 and a molecular weight of 546.55 g/mol. Its IUPAC name is 5-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-2-fluorophenol.

Molecular Properties

• Compound Name: 5-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-2-fluorophenol
• PubChem CID: 172563190
• Molecular Formula: C26H29F3N6O4
• Molecular Weight: 546.55 g/mol
• Exact Mass: 546.22
• IUPAC Name: 5-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-2-fluorophenol
• SMILES: Cn1nc(O[C@H](c2ccc(F)c(O)c2)C(F)F)c2cc(-c3cnc(OC(C)(C)C)nc3OC(C)(C)C)nnc21
• InChI: InChI=1S/C26H29F3N6O4/c1-25(2,3)38-22-15(12-30-24(31-22)39-26(4,5)6)17-11-14-21(33-32-17)35(7)34-23(14)37-19(20(28)29)13-8-9-16(27)18(36)10-13/h8-12,19-20,36H,1-7H3/t19-/m1/s1
• InChIKey: FOTGNTKZTZEKQL-LJQANCHMSA-N
• XLogP: 5.40
• TPSA: 117.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-2-fluorophenol?

The IUPAC name of 5-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-2-fluorophenol (CID 172563190) is 5-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-2-fluorophenol.

What is the SMILES notation for 5-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-2-fluorophenol?

The canonical SMILES for 5-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-2-fluorophenol is Cn1nc(O[C@H](c2ccc(F)c(O)c2)C(F)F)c2cc(-c3cnc(OC(C)(C)C)nc3OC(C)(C)C)nnc21.

What is the InChIKey of 5-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-2-fluorophenol?

The InChIKey is FOTGNTKZTZEKQL-LJQANCHMSA-N. The full InChI is InChI=1S/C26H29F3N6O4/c1-25(2,3)38-22-15(12-30-24(31-22)39-26(4,5)6)17-11-14-21(33-32-17)35(7)34-23(14)37-19(20(28)29)13-8-9-16(27)18(36)10-13/h8-12,19-20,36H,1-7H3/t19-/m1/s1.

What are the key properties of 5-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-2-fluorophenol?

5-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-2-fluorophenol has a molecular weight of 546.55 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-1-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methylpyrazolo[3,4-c]pyridazin-3-yl]oxy-2,2-difluoroethyl]-2-fluorophenol is sourced from PubChem (CID 172563190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).