8-bromo-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[(3R,4R)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione

C22H21BrF4N4O3 — CID 174223728

About 8-bromo-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[(3R,4R)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione

8-bromo-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[(3R,4R)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 174223728) has the molecular formula C22H21BrF4N4O3 and a molecular weight of 545.33 g/mol. Its IUPAC name is 8-bromo-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[(3R,4R)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

• Compound Name: 8-bromo-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[(3R,4R)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
• PubChem CID: 174223728
• Molecular Formula: C22H21BrF4N4O3
• Molecular Weight: 545.33 g/mol
• Exact Mass: 544.07
• IUPAC Name: 8-bromo-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[(3R,4R)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
• SMILES: CC(Nc1nn(C)c(=O)c2c(Br)c(=O)n([C@@H]3CCOC[C@@H]3F)cc12)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C22H21BrF4N4O3/c1-10(11-4-3-5-12(18(11)25)19(26)27)28-20-13-8-31(15-6-7-34-9-14(15)24)22(33)17(23)16(13)21(32)30(2)29-20/h3-5,8,10,14-15,19H,6-7,9H2,1-2H3,(H,28,29)/t10?,14-,15+/m0/s1
• InChIKey: SRAMKFZNCUCSHJ-XVDHHWJWSA-N
• XLogP: 4.41
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.33
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[(3R,4R)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?

The IUPAC name of 8-bromo-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[(3R,4R)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (CID 174223728) is 8-bromo-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[(3R,4R)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.

What is the SMILES notation for 8-bromo-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[(3R,4R)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?

The canonical SMILES for 8-bromo-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[(3R,4R)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is CC(Nc1nn(C)c(=O)c2c(Br)c(=O)n([C@@H]3CCOC[C@@H]3F)cc12)c1cccc(C(F)F)c1F.

What is the InChIKey of 8-bromo-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[(3R,4R)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?

The InChIKey is SRAMKFZNCUCSHJ-XVDHHWJWSA-N. The full InChI is InChI=1S/C22H21BrF4N4O3/c1-10(11-4-3-5-12(18(11)25)19(26)27)28-20-13-8-31(15-6-7-34-9-14(15)24)22(33)17(23)16(13)21(32)30(2)29-20/h3-5,8,10,14-15,19H,6-7,9H2,1-2H3,(H,28,29)/t10?,14-,15+/m0/s1.

What are the key properties of 8-bromo-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[(3R,4R)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?

8-bromo-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[(3R,4R)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 545.33 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[(3R,4R)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 174223728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).