3-[4-[1-[[1-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-fluoropiperidin-3-yl]methyl]piperidin-4-yl]-3-methylphenyl]piperidine-2,6-dione

C40H45F4N7O2 — CID 176710328

About 3-[4-[1-[[1-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-fluoropiperidin-3-yl]methyl]piperidin-4-yl]-3-methylphenyl]piperidine-2,6-dione

3-[4-[1-[[1-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-fluoropiperidin-3-yl]methyl]piperidin-4-yl]-3-methylphenyl]piperidine-2,6-dione (PubChem CID 176710328) has the molecular formula C40H45F4N7O2 and a molecular weight of 731.84 g/mol. Its IUPAC name is 3-[4-[1-[[1-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-fluoropiperidin-3-yl]methyl]piperidin-4-yl]-3-methylphenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[[1-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-fluoropiperidin-3-yl]methyl]piperidin-4-yl]-3-methylphenyl]piperidine-2,6-dione
• PubChem CID: 176710328
• Molecular Formula: C40H45F4N7O2
• Molecular Weight: 731.84 g/mol
• Exact Mass: 731.36
• IUPAC Name: 3-[4-[1-[[1-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-fluoropiperidin-3-yl]methyl]piperidin-4-yl]-3-methylphenyl]piperidine-2,6-dione
• SMILES: Cc1cc(C2CCC(=O)NC2=O)ccc1C1CCN(CC2(F)CCCN(c3cc4c(NC(C)c5cccc(C(F)F)c5F)nnc(C)c4cn3)C2)CC1
• InChI: InChI=1S/C40H45F4N7O2/c1-23-18-27(30-10-11-35(52)47-39(30)53)8-9-28(23)26-12-16-50(17-13-26)21-40(44)14-5-15-51(22-40)34-19-32-33(20-45-34)25(3)48-49-38(32)46-24(2)29-6-4-7-31(36(29)41)37(42)43/h4,6-9,18-20,24,26,30,37H,5,10-17,21-22H2,1-3H3,(H,46,49)(H,47,52,53)
• InChIKey: CSUOTRYWNURVSP-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 103.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.84
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[1-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-fluoropiperidin-3-yl]methyl]piperidin-4-yl]-3-methylphenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[[1-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-fluoropiperidin-3-yl]methyl]piperidin-4-yl]-3-methylphenyl]piperidine-2,6-dione (CID 176710328) is 3-[4-[1-[[1-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-fluoropiperidin-3-yl]methyl]piperidin-4-yl]-3-methylphenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[[1-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-fluoropiperidin-3-yl]methyl]piperidin-4-yl]-3-methylphenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[[1-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-fluoropiperidin-3-yl]methyl]piperidin-4-yl]-3-methylphenyl]piperidine-2,6-dione is Cc1cc(C2CCC(=O)NC2=O)ccc1C1CCN(CC2(F)CCCN(c3cc4c(NC(C)c5cccc(C(F)F)c5F)nnc(C)c4cn3)C2)CC1.

What is the InChIKey of 3-[4-[1-[[1-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-fluoropiperidin-3-yl]methyl]piperidin-4-yl]-3-methylphenyl]piperidine-2,6-dione?

The InChIKey is CSUOTRYWNURVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F4N7O2/c1-23-18-27(30-10-11-35(52)47-39(30)53)8-9-28(23)26-12-16-50(17-13-26)21-40(44)14-5-15-51(22-40)34-19-32-33(20-45-34)25(3)48-49-38(32)46-24(2)29-6-4-7-31(36(29)41)37(42)43/h4,6-9,18-20,24,26,30,37H,5,10-17,21-22H2,1-3H3,(H,46,49)(H,47,52,53).

What are the key properties of 3-[4-[1-[[1-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-fluoropiperidin-3-yl]methyl]piperidin-4-yl]-3-methylphenyl]piperidine-2,6-dione?

3-[4-[1-[[1-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-fluoropiperidin-3-yl]methyl]piperidin-4-yl]-3-methylphenyl]piperidine-2,6-dione has a molecular weight of 731.84 g/mol, XLogP of 7.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[[1-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-fluoropiperidin-3-yl]methyl]piperidin-4-yl]-3-methylphenyl]piperidine-2,6-dione is sourced from PubChem (CID 176710328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).