5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-[2,2-difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazine

C26H29F5N8O4 — CID 172563320

About 5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-[2,2-difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazine

5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-[2,2-difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazine (PubChem CID 172563320) has the molecular formula C26H29F5N8O4 and a molecular weight of 612.56 g/mol. Its IUPAC name is 5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-[2,2-difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazine.

Molecular Properties

• Compound Name: 5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-[2,2-difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazine
• PubChem CID: 172563320
• Molecular Formula: C26H29F5N8O4
• Molecular Weight: 612.56 g/mol
• Exact Mass: 612.22
• IUPAC Name: 5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-[2,2-difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazine
• SMILES: Cn1nc(OC(c2cc(OCC(F)(F)F)ncn2)C(F)F)c2cc(-c3cnc(OC(C)(C)C)nc3OC(C)(C)C)nnc21
• InChI: InChI=1S/C26H29F5N8O4/c1-24(2,3)42-21-14(10-32-23(35-21)43-25(4,5)6)15-8-13-20(37-36-15)39(7)38-22(13)41-18(19(27)28)16-9-17(34-12-33-16)40-11-26(29,30)31/h8-10,12,18-19H,11H2,1-7H3
• InChIKey: ZWAOXCDIZOANMR-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 132.08 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.56
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-[2,2-difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazine?

The IUPAC name of 5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-[2,2-difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazine (CID 172563320) is 5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-[2,2-difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazine.

What is the SMILES notation for 5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-[2,2-difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazine?

The canonical SMILES for 5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-[2,2-difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazine is Cn1nc(OC(c2cc(OCC(F)(F)F)ncn2)C(F)F)c2cc(-c3cnc(OC(C)(C)C)nc3OC(C)(C)C)nnc21.

What is the InChIKey of 5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-[2,2-difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazine?

The InChIKey is ZWAOXCDIZOANMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F5N8O4/c1-24(2,3)42-21-14(10-32-23(35-21)43-25(4,5)6)15-8-13-20(37-36-15)39(7)38-22(13)41-18(19(27)28)16-9-17(34-12-33-16)40-11-26(29,30)31/h8-10,12,18-19H,11H2,1-7H3.

What are the key properties of 5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-[2,2-difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazine?

5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-[2,2-difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazine has a molecular weight of 612.56 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-[2,2-difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethoxy]-1-methylpyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 172563320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).