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

C23H22F4N4O3 — CID 166147455

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

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147455) has the molecular formula C23H22F4N4O3 and a molecular weight of 478.45 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

• Compound Name: 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
• PubChem CID: 166147455
• Molecular Formula: C23H22F4N4O3
• Molecular Weight: 478.45 g/mol
• Exact Mass: 478.16
• IUPAC Name: 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
• SMILES: C[C@@H](Nc1nn(C)c(=O)c2cc(=O)n(C34COC(CF)(C3)C4)cc12)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C23H22F4N4O3/c1-12(13-4-3-5-14(18(13)25)19(26)27)28-20-16-7-31(22-8-23(9-22,10-24)34-11-22)17(32)6-15(16)21(33)30(2)29-20/h3-7,12,19H,8-11H2,1-2H3,(H,28,29)/t12-,22?,23?/m1/s1
• InChIKey: PIISOYOLRFEJIU-OEUPSVAESA-N
• XLogP: 3.57
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.45
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (CID 166147455) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.

What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?

The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is C[C@@H](Nc1nn(C)c(=O)c2cc(=O)n(C34COC(CF)(C3)C4)cc12)c1cccc(C(F)F)c1F.

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

The InChIKey is PIISOYOLRFEJIU-OEUPSVAESA-N. The full InChI is InChI=1S/C23H22F4N4O3/c1-12(13-4-3-5-14(18(13)25)19(26)27)28-20-16-7-31(22-8-23(9-22,10-24)34-11-22)17(32)6-15(16)21(33)30(2)29-20/h3-7,12,19H,8-11H2,1-2H3,(H,28,29)/t12-,22?,23?/m1/s1.

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

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 478.45 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).