6-cyclopropyl-8-(dimethylamino)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione

C23H26F3N5O2 — CID 166147721

About 6-cyclopropyl-8-(dimethylamino)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione

6-cyclopropyl-8-(dimethylamino)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147721) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is 6-cyclopropyl-8-(dimethylamino)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

• Compound Name: 6-cyclopropyl-8-(dimethylamino)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione
• PubChem CID: 166147721
• Molecular Formula: C23H26F3N5O2
• Molecular Weight: 461.49 g/mol
• Exact Mass: 461.20
• IUPAC Name: 6-cyclopropyl-8-(dimethylamino)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione
• SMILES: Cc1c([C@@H](C)Nc2nn(C)c(=O)c3c(N(C)C)c(=O)n(C4CC4)cc23)cccc1C(F)(F)F
• InChI: InChI=1S/C23H26F3N5O2/c1-12-15(7-6-8-17(12)23(24,25)26)13(2)27-20-16-11-31(14-9-10-14)22(33)19(29(3)4)18(16)21(32)30(5)28-20/h6-8,11,13-14H,9-10H2,1-5H3,(H,27,28)/t13-/m1/s1
• InChIKey: DARDZEMTEMPPCT-CYBMUJFWSA-N
• XLogP: 4.00
• TPSA: 72.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.49
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-8-(dimethylamino)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione?

The IUPAC name of 6-cyclopropyl-8-(dimethylamino)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione (CID 166147721) is 6-cyclopropyl-8-(dimethylamino)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione.

What is the SMILES notation for 6-cyclopropyl-8-(dimethylamino)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione?

The canonical SMILES for 6-cyclopropyl-8-(dimethylamino)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione is Cc1c([C@@H](C)Nc2nn(C)c(=O)c3c(N(C)C)c(=O)n(C4CC4)cc23)cccc1C(F)(F)F.

What is the InChIKey of 6-cyclopropyl-8-(dimethylamino)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione?

The InChIKey is DARDZEMTEMPPCT-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H26F3N5O2/c1-12-15(7-6-8-17(12)23(24,25)26)13(2)27-20-16-11-31(14-9-10-14)22(33)19(29(3)4)18(16)21(32)30(5)28-20/h6-8,11,13-14H,9-10H2,1-5H3,(H,27,28)/t13-/m1/s1.

What are the key properties of 6-cyclopropyl-8-(dimethylamino)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione?

6-cyclopropyl-8-(dimethylamino)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 461.49 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-8-(dimethylamino)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).