6-[1-acetyl-3-(difluoromethyl)azetidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione

C23H22F5N5O3 — CID 166147550

About 6-[1-acetyl-3-(difluoromethyl)azetidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione

6-[1-acetyl-3-(difluoromethyl)azetidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147550) has the molecular formula C23H22F5N5O3 and a molecular weight of 511.45 g/mol. Its IUPAC name is 6-[1-acetyl-3-(difluoromethyl)azetidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

• Compound Name: 6-[1-acetyl-3-(difluoromethyl)azetidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
• PubChem CID: 166147550
• Molecular Formula: C23H22F5N5O3
• Molecular Weight: 511.45 g/mol
• Exact Mass: 511.16
• IUPAC Name: 6-[1-acetyl-3-(difluoromethyl)azetidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
• SMILES: CC(=O)N1CC(C(F)F)(n2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nn(C)c(=O)c3cc2=O)C1
• InChI: InChI=1S/C23H22F5N5O3/c1-11(13-5-4-6-14(18(13)24)19(25)26)29-20-16-8-33(17(35)7-15(16)21(36)31(3)30-20)23(22(27)28)9-32(10-23)12(2)34/h4-8,11,19,22H,9-10H2,1-3H3,(H,29,30)/t11-/m1/s1
• InChIKey: JLQAPPCOFLZNQJ-LLVKDONJSA-N
• XLogP: 3.17
• TPSA: 89.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.45
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[1-acetyl-3-(difluoromethyl)azetidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?

The IUPAC name of 6-[1-acetyl-3-(difluoromethyl)azetidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (CID 166147550) is 6-[1-acetyl-3-(difluoromethyl)azetidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.

What is the SMILES notation for 6-[1-acetyl-3-(difluoromethyl)azetidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?

The canonical SMILES for 6-[1-acetyl-3-(difluoromethyl)azetidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is CC(=O)N1CC(C(F)F)(n2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nn(C)c(=O)c3cc2=O)C1.

What is the InChIKey of 6-[1-acetyl-3-(difluoromethyl)azetidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?

The InChIKey is JLQAPPCOFLZNQJ-LLVKDONJSA-N. The full InChI is InChI=1S/C23H22F5N5O3/c1-11(13-5-4-6-14(18(13)24)19(25)26)29-20-16-8-33(17(35)7-15(16)21(36)31(3)30-20)23(22(27)28)9-32(10-23)12(2)34/h4-8,11,19,22H,9-10H2,1-3H3,(H,29,30)/t11-/m1/s1.

What are the key properties of 6-[1-acetyl-3-(difluoromethyl)azetidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?

6-[1-acetyl-3-(difluoromethyl)azetidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 511.45 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-acetyl-3-(difluoromethyl)azetidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).