4-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione

C23H20F4N4O4 — CID 174223860

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

4-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 174223860) has the molecular formula C23H20F4N4O4 and a molecular weight of 492.43 g/mol. Its IUPAC name is 4-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

• Compound Name: 4-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione
• PubChem CID: 174223860
• Molecular Formula: C23H20F4N4O4
• Molecular Weight: 492.43 g/mol
• Exact Mass: 492.14
• IUPAC Name: 4-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione
• SMILES: C[C@@H](Nc1nn(C)c(=O)c2cc(=O)n(C3(C(F)(F)F)CCOC3)cc12)c1cccc2c(F)coc12
• InChI: InChI=1S/C23H20F4N4O4/c1-12(13-4-3-5-14-17(24)10-35-19(13)14)28-20-16-9-31(22(23(25,26)27)6-7-34-11-22)18(32)8-15(16)21(33)30(2)29-20/h3-5,8-10,12H,6-7,11H2,1-2H3,(H,28,29)/t12-,22?/m1/s1
• InChIKey: CGPJIRAKMOKLEC-PMOHQLOOSA-N
• XLogP: 3.83
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.43
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione (CID 174223860) is 4-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione.

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

The canonical SMILES for 4-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione is C[C@@H](Nc1nn(C)c(=O)c2cc(=O)n(C3(C(F)(F)F)CCOC3)cc12)c1cccc2c(F)coc12.

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

The InChIKey is CGPJIRAKMOKLEC-PMOHQLOOSA-N. The full InChI is InChI=1S/C23H20F4N4O4/c1-12(13-4-3-5-14-17(24)10-35-19(13)14)28-20-16-9-31(22(23(25,26)27)6-7-34-11-22)18(32)8-15(16)21(33)30(2)29-20/h3-5,8-10,12H,6-7,11H2,1-2H3,(H,28,29)/t12-,22?/m1/s1.

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

4-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 492.43 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 174223860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).