6-(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

C22H22F3N5O2 — CID 166147408

About 6-(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-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 166147408) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 6-(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-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: 166147408
• Molecular Formula: C22H22F3N5O2
• Molecular Weight: 445.45 g/mol
• Exact Mass: 445.17
• IUPAC Name: 6-(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: C[C@@H](Nc1nn(C)c(=O)c2cc(=O)n(C34CNC(C3)C4)cc12)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C22H22F3N5O2/c1-11(13-4-3-5-14(18(13)23)19(24)25)27-20-16-9-30(22-7-12(8-22)26-10-22)17(31)6-15(16)21(32)29(2)28-20/h3-6,9,11-12,19,26H,7-8,10H2,1-2H3,(H,27,28)/t11-,12?,22?/m1/s1
• InChIKey: JAJDHRYXDNIYJL-SHUMHMNGSA-N
• XLogP: 2.81
• TPSA: 80.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.45
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(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-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 166147408) is 6-(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-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-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 C[C@@H](Nc1nn(C)c(=O)c2cc(=O)n(C34CNC(C3)C4)cc12)c1cccc(C(F)F)c1F.

What is the InChIKey of 6-(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 JAJDHRYXDNIYJL-SHUMHMNGSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-11(13-4-3-5-14(18(13)23)19(24)25)27-20-16-9-30(22-7-12(8-22)26-10-22)17(31)6-15(16)21(32)29(2)28-20/h3-6,9,11-12,19,26H,7-8,10H2,1-2H3,(H,27,28)/t11-,12?,22?/m1/s1.

What are the key properties of 6-(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-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 445.45 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(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 166147408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).