6-(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione

C24H24F3N5O3 — CID 166147429

About 6-(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione

6-(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147429) has the molecular formula C24H24F3N5O3 and a molecular weight of 487.48 g/mol. Its IUPAC name is 6-(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

• Compound Name: 6-(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
• PubChem CID: 166147429
• Molecular Formula: C24H24F3N5O3
• Molecular Weight: 487.48 g/mol
• Exact Mass: 487.18
• IUPAC Name: 6-(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
• SMILES: CC(=O)N1CC2(n3cc4c(N[C@H](C)c5cccc(C(F)F)c5F)nn(C)c(=O)c4cc3=O)CC1C2
• InChI: InChI=1S/C24H24F3N5O3/c1-12(15-5-4-6-16(20(15)25)21(26)27)28-22-18-10-32(19(34)7-17(18)23(35)30(3)29-22)24-8-14(9-24)31(11-24)13(2)33/h4-7,10,12,14,21H,8-9,11H2,1-3H3,(H,28,29)/t12-,14?,24?/m1/s1
• InChIKey: XAWMFBXRRQDXGS-YCIMINKOSA-N
• XLogP: 3.06
• TPSA: 89.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.48
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?

The IUPAC name of 6-(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (CID 166147429) is 6-(2-acetyl-2-azabicyclo[2.1.1]hexan-4-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-(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?

The canonical SMILES for 6-(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is CC(=O)N1CC2(n3cc4c(N[C@H](C)c5cccc(C(F)F)c5F)nn(C)c(=O)c4cc3=O)CC1C2.

What is the InChIKey of 6-(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?

The InChIKey is XAWMFBXRRQDXGS-YCIMINKOSA-N. The full InChI is InChI=1S/C24H24F3N5O3/c1-12(15-5-4-6-16(20(15)25)21(26)27)28-22-18-10-32(19(34)7-17(18)23(35)30(3)29-22)24-8-14(9-24)31(11-24)13(2)33/h4-7,10,12,14,21H,8-9,11H2,1-3H3,(H,28,29)/t12-,14?,24?/m1/s1.

What are the key properties of 6-(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?

6-(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 487.48 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).