6-cyclopropyl-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazine-1,7-dione

C26H29F4N5O2 — CID 174223913

About 6-cyclopropyl-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazine-1,7-dione

6-cyclopropyl-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 174223913) has the molecular formula C26H29F4N5O2 and a molecular weight of 519.54 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

• Compound Name: 6-cyclopropyl-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazine-1,7-dione
• PubChem CID: 174223913
• Molecular Formula: C26H29F4N5O2
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.23
• IUPAC Name: 6-cyclopropyl-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazine-1,7-dione
• SMILES: Cc1c(C(C)Nc2nn(CCN3CC(C)(F)C3)c(=O)c3cc(=O)n(C4CC4)cc23)cccc1C(F)(F)F
• InChI: InChI=1S/C26H29F4N5O2/c1-15-18(5-4-6-21(15)26(28,29)30)16(2)31-23-20-12-34(17-7-8-17)22(36)11-19(20)24(37)35(32-23)10-9-33-13-25(3,27)14-33/h4-6,11-12,16-17H,7-10,13-14H2,1-3H3,(H,31,32)
• InChIKey: HEPUIUUGWRLFAI-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 72.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazine-1,7-dione?

The IUPAC name of 6-cyclopropyl-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazine-1,7-dione (CID 174223913) is 6-cyclopropyl-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazine-1,7-dione.

What is the SMILES notation for 6-cyclopropyl-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazine-1,7-dione?

The canonical SMILES for 6-cyclopropyl-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazine-1,7-dione is Cc1c(C(C)Nc2nn(CCN3CC(C)(F)C3)c(=O)c3cc(=O)n(C4CC4)cc23)cccc1C(F)(F)F.

What is the InChIKey of 6-cyclopropyl-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazine-1,7-dione?

The InChIKey is HEPUIUUGWRLFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N5O2/c1-15-18(5-4-6-21(15)26(28,29)30)16(2)31-23-20-12-34(17-7-8-17)22(36)11-19(20)24(37)35(32-23)10-9-33-13-25(3,27)14-33/h4-6,11-12,16-17H,7-10,13-14H2,1-3H3,(H,31,32).

What are the key properties of 6-cyclopropyl-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazine-1,7-dione?

6-cyclopropyl-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 519.54 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 174223913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).