5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2,7-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)-1H-pyridazino[3,4-d]pyridazin-8-one

C27H39F2N7O2 — CID 167022669

About 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2,7-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)-1H-pyridazino[3,4-d]pyridazin-8-one

5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2,7-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)-1H-pyridazino[3,4-d]pyridazin-8-one (PubChem CID 167022669) has the molecular formula C27H39F2N7O2 and a molecular weight of 531.65 g/mol. Its IUPAC name is 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2,7-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)-1H-pyridazino[3,4-d]pyridazin-8-one.

Molecular Properties

• Compound Name: 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2,7-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)-1H-pyridazino[3,4-d]pyridazin-8-one
• PubChem CID: 167022669
• Molecular Formula: C27H39F2N7O2
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.31
• IUPAC Name: 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2,7-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)-1H-pyridazino[3,4-d]pyridazin-8-one
• SMILES: CC(C)N1CCN(C2=Cc3c(N[C@H](C)c4cccc(C(F)(F)C(C)(C)O)c4)nn(C)c(=O)c3NN2C)CC1
• InChI: InChI=1S/C27H39F2N7O2/c1-17(2)35-11-13-36(14-12-35)22-16-21-23(31-33(22)6)25(37)34(7)32-24(21)30-18(3)19-9-8-10-20(15-19)27(28,29)26(4,5)38/h8-10,15-18,31,38H,11-14H2,1-7H3,(H,30,32)/t18-/m1/s1
• InChIKey: IQKDLVWYKBKNFN-GOSISDBHSA-N
• XLogP: 3.41
• TPSA: 88.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2,7-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)-1H-pyridazino[3,4-d]pyridazin-8-one?

The IUPAC name of 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2,7-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)-1H-pyridazino[3,4-d]pyridazin-8-one (CID 167022669) is 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2,7-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)-1H-pyridazino[3,4-d]pyridazin-8-one.

What is the SMILES notation for 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2,7-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)-1H-pyridazino[3,4-d]pyridazin-8-one?

The canonical SMILES for 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2,7-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)-1H-pyridazino[3,4-d]pyridazin-8-one is CC(C)N1CCN(C2=Cc3c(N[C@H](C)c4cccc(C(F)(F)C(C)(C)O)c4)nn(C)c(=O)c3NN2C)CC1.

What is the InChIKey of 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2,7-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)-1H-pyridazino[3,4-d]pyridazin-8-one?

The InChIKey is IQKDLVWYKBKNFN-GOSISDBHSA-N. The full InChI is InChI=1S/C27H39F2N7O2/c1-17(2)35-11-13-36(14-12-35)22-16-21-23(31-33(22)6)25(37)34(7)32-24(21)30-18(3)19-9-8-10-20(15-19)27(28,29)26(4,5)38/h8-10,15-18,31,38H,11-14H2,1-7H3,(H,30,32)/t18-/m1/s1.

What are the key properties of 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2,7-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)-1H-pyridazino[3,4-d]pyridazin-8-one?

5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2,7-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)-1H-pyridazino[3,4-d]pyridazin-8-one has a molecular weight of 531.65 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2,7-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)-1H-pyridazino[3,4-d]pyridazin-8-one is sourced from PubChem (CID 167022669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).