4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-[(3R)-3-(trifluoromethyl)oxolan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione

C23H22F6N4O4 — CID 166147434

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-[(3R)-3-(trifluoromethyl)oxolan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-[(3R)-3-(trifluoromethyl)oxolan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147434) has the molecular formula C23H22F6N4O4 and a molecular weight of 532.44 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-[(3R)-3-(trifluoromethyl)oxolan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

• Compound Name: 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-[(3R)-3-(trifluoromethyl)oxolan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione
• PubChem CID: 166147434
• Molecular Formula: C23H22F6N4O4
• Molecular Weight: 532.44 g/mol
• Exact Mass: 532.15
• IUPAC Name: 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-[(3R)-3-(trifluoromethyl)oxolan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione
• SMILES: COc1c(=O)n([C@]2(C(F)(F)F)CCOC2)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)nn(C)c(=O)c12
• InChI: InChI=1S/C23H22F6N4O4/c1-11(12-5-4-6-13(16(12)24)18(25)26)30-19-14-9-33(22(23(27,28)29)7-8-37-10-22)21(35)17(36-3)15(14)20(34)32(2)31-19/h4-6,9,11,18H,7-8,10H2,1-3H3,(H,30,31)/t11-,22-/m1/s1
• InChIKey: IOPORWDEMTYGHB-RKFFSXRUSA-N
• XLogP: 4.03
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.44
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-[(3R)-3-(trifluoromethyl)oxolan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione?

The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-[(3R)-3-(trifluoromethyl)oxolan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione (CID 166147434) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-[(3R)-3-(trifluoromethyl)oxolan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione.

What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-[(3R)-3-(trifluoromethyl)oxolan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione?

The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-[(3R)-3-(trifluoromethyl)oxolan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione is COc1c(=O)n([C@]2(C(F)(F)F)CCOC2)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)nn(C)c(=O)c12.

What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-[(3R)-3-(trifluoromethyl)oxolan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione?

The InChIKey is IOPORWDEMTYGHB-RKFFSXRUSA-N. The full InChI is InChI=1S/C23H22F6N4O4/c1-11(12-5-4-6-13(16(12)24)18(25)26)30-19-14-9-33(22(23(27,28)29)7-8-37-10-22)21(35)17(36-3)15(14)20(34)32(2)31-19/h4-6,9,11,18H,7-8,10H2,1-3H3,(H,30,31)/t11-,22-/m1/s1.

What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-[(3R)-3-(trifluoromethyl)oxolan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione?

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-[(3R)-3-(trifluoromethyl)oxolan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 532.44 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-2-methyl-6-[(3R)-3-(trifluoromethyl)oxolan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).