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

C22H21F5N4O2 — CID 166147400

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

6-(3,3-difluoro-1-methylcyclobutyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147400) has the molecular formula C22H21F5N4O2 and a molecular weight of 468.43 g/mol. Its IUPAC name is 6-(3,3-difluoro-1-methylcyclobutyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

• Compound Name: 6-(3,3-difluoro-1-methylcyclobutyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
• PubChem CID: 166147400
• Molecular Formula: C22H21F5N4O2
• Molecular Weight: 468.43 g/mol
• Exact Mass: 468.16
• IUPAC Name: 6-(3,3-difluoro-1-methylcyclobutyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
• SMILES: C[C@@H](Nc1nn(C)c(=O)c2cc(=O)n(C3(C)CC(F)(F)C3)cc12)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C22H21F5N4O2/c1-11(12-5-4-6-13(17(12)23)18(24)25)28-19-15-8-31(21(2)9-22(26,27)10-21)16(32)7-14(15)20(33)30(3)29-19/h4-8,11,18H,9-10H2,1-3H3,(H,28,29)/t11-/m1/s1
• InChIKey: DMQZYHHAHXVZAM-LLVKDONJSA-N
• XLogP: 4.49
• TPSA: 68.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.43
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-(3,3-difluoro-1-methylcyclobutyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (CID 166147400) is 6-(3,3-difluoro-1-methylcyclobutyl)-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-(3,3-difluoro-1-methylcyclobutyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?

The canonical SMILES for 6-(3,3-difluoro-1-methylcyclobutyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is C[C@@H](Nc1nn(C)c(=O)c2cc(=O)n(C3(C)CC(F)(F)C3)cc12)c1cccc(C(F)F)c1F.

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

The InChIKey is DMQZYHHAHXVZAM-LLVKDONJSA-N. The full InChI is InChI=1S/C22H21F5N4O2/c1-11(12-5-4-6-13(17(12)23)18(24)25)28-19-15-8-31(21(2)9-22(26,27)10-21)16(32)7-14(15)20(33)30(3)29-19/h4-8,11,18H,9-10H2,1-3H3,(H,28,29)/t11-/m1/s1.

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

6-(3,3-difluoro-1-methylcyclobutyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 468.43 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,3-difluoro-1-methylcyclobutyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).