3-[4-[2-[5-[4-methyl-1-[1-[3-(methylamino)-5-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazin-7-yl]-2-oxo-1-pyridinyl]ethyl]phenyl]piperidine-2,6-dione

C36H34F3N7O3 — CID 176710245

About 3-[4-[2-[5-[4-methyl-1-[1-[3-(methylamino)-5-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazin-7-yl]-2-oxo-1-pyridinyl]ethyl]phenyl]piperidine-2,6-dione

3-[4-[2-[5-[4-methyl-1-[1-[3-(methylamino)-5-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazin-7-yl]-2-oxo-1-pyridinyl]ethyl]phenyl]piperidine-2,6-dione (PubChem CID 176710245) has the molecular formula C36H34F3N7O3 and a molecular weight of 669.71 g/mol. Its IUPAC name is 3-[4-[2-[5-[4-methyl-1-[1-[3-(methylamino)-5-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazin-7-yl]-2-oxo-1-pyridinyl]ethyl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[2-[5-[4-methyl-1-[1-[3-(methylamino)-5-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazin-7-yl]-2-oxo-1-pyridinyl]ethyl]phenyl]piperidine-2,6-dione
• PubChem CID: 176710245
• Molecular Formula: C36H34F3N7O3
• Molecular Weight: 669.71 g/mol
• Exact Mass: 669.27
• IUPAC Name: 3-[4-[2-[5-[4-methyl-1-[1-[3-(methylamino)-5-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazin-7-yl]-2-oxo-1-pyridinyl]ethyl]phenyl]piperidine-2,6-dione
• SMILES: CNc1cc(C(C)Nc2nnc(C)c3cnc(-c4ccc(=O)n(CCc5ccc(C6CCC(=O)NC6=O)cc5)c4)cc23)cc(C(F)(F)F)c1
• InChI: InChI=1S/C36H34F3N7O3/c1-20(25-14-26(36(37,38)39)16-27(15-25)40-3)42-34-29-17-31(41-18-30(29)21(2)44-45-34)24-8-11-33(48)46(19-24)13-12-22-4-6-23(7-5-22)28-9-10-32(47)43-35(28)49/h4-8,11,14-20,28,40H,9-10,12-13H2,1-3H3,(H,42,45)(H,43,47,49)
• InChIKey: DNTHGPZYWMLAMT-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 130.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.71
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[5-[4-methyl-1-[1-[3-(methylamino)-5-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazin-7-yl]-2-oxo-1-pyridinyl]ethyl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[2-[5-[4-methyl-1-[1-[3-(methylamino)-5-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazin-7-yl]-2-oxo-1-pyridinyl]ethyl]phenyl]piperidine-2,6-dione (CID 176710245) is 3-[4-[2-[5-[4-methyl-1-[1-[3-(methylamino)-5-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazin-7-yl]-2-oxo-1-pyridinyl]ethyl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[2-[5-[4-methyl-1-[1-[3-(methylamino)-5-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazin-7-yl]-2-oxo-1-pyridinyl]ethyl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[2-[5-[4-methyl-1-[1-[3-(methylamino)-5-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazin-7-yl]-2-oxo-1-pyridinyl]ethyl]phenyl]piperidine-2,6-dione is CNc1cc(C(C)Nc2nnc(C)c3cnc(-c4ccc(=O)n(CCc5ccc(C6CCC(=O)NC6=O)cc5)c4)cc23)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[4-[2-[5-[4-methyl-1-[1-[3-(methylamino)-5-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazin-7-yl]-2-oxo-1-pyridinyl]ethyl]phenyl]piperidine-2,6-dione?

The InChIKey is DNTHGPZYWMLAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3N7O3/c1-20(25-14-26(36(37,38)39)16-27(15-25)40-3)42-34-29-17-31(41-18-30(29)21(2)44-45-34)24-8-11-33(48)46(19-24)13-12-22-4-6-23(7-5-22)28-9-10-32(47)43-35(28)49/h4-8,11,14-20,28,40H,9-10,12-13H2,1-3H3,(H,42,45)(H,43,47,49).

What are the key properties of 3-[4-[2-[5-[4-methyl-1-[1-[3-(methylamino)-5-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazin-7-yl]-2-oxo-1-pyridinyl]ethyl]phenyl]piperidine-2,6-dione?

3-[4-[2-[5-[4-methyl-1-[1-[3-(methylamino)-5-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazin-7-yl]-2-oxo-1-pyridinyl]ethyl]phenyl]piperidine-2,6-dione has a molecular weight of 669.71 g/mol, XLogP of 6.16, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[5-[4-methyl-1-[1-[3-(methylamino)-5-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazin-7-yl]-2-oxo-1-pyridinyl]ethyl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 176710245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).