8-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-N,6-dimethyl-2-[(2-methylcyclopropylidene)amino]octa-2,3-dienamide

C30H36F2N6O3 — CID 176547398

About 8-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-N,6-dimethyl-2-[(2-methylcyclopropylidene)amino]octa-2,3-dienamide

8-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-N,6-dimethyl-2-[(2-methylcyclopropylidene)amino]octa-2,3-dienamide (PubChem CID 176547398) has the molecular formula C30H36F2N6O3 and a molecular weight of 566.65 g/mol. Its IUPAC name is 8-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-N,6-dimethyl-2-[(2-methylcyclopropylidene)amino]octa-2,3-dienamide.

Molecular Properties

• Compound Name: 8-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-N,6-dimethyl-2-[(2-methylcyclopropylidene)amino]octa-2,3-dienamide
• PubChem CID: 176547398
• Molecular Formula: C30H36F2N6O3
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.28
• IUPAC Name: 8-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-N,6-dimethyl-2-[(2-methylcyclopropylidene)amino]octa-2,3-dienamide
• SMILES: CNC(=O)C(=C=CCC(C)CCc1ccc(NC(=O)Cc2cc(OC3CC(F)(F)C3)cc(C)n2)nn1)/N=C1\CC1C
• InChI: InChI=1S/C30H36F2N6O3/c1-18(6-5-7-25(29(40)33-4)35-26-12-19(26)2)8-9-21-10-11-27(38-37-21)36-28(39)15-22-14-23(13-20(3)34-22)41-24-16-30(31,32)17-24/h5,10-11,13-14,18-19,24H,6,8-9,12,15-17H2,1-4H3,(H,33,40)(H,36,38,39)/b35-26+
• InChIKey: SPSCDAUNBHDKDA-MDAYZVFASA-N
• XLogP: 4.76
• TPSA: 118.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-N,6-dimethyl-2-[(2-methylcyclopropylidene)amino]octa-2,3-dienamide?

The IUPAC name of 8-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-N,6-dimethyl-2-[(2-methylcyclopropylidene)amino]octa-2,3-dienamide (CID 176547398) is 8-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-N,6-dimethyl-2-[(2-methylcyclopropylidene)amino]octa-2,3-dienamide.

What is the SMILES notation for 8-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-N,6-dimethyl-2-[(2-methylcyclopropylidene)amino]octa-2,3-dienamide?

The canonical SMILES for 8-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-N,6-dimethyl-2-[(2-methylcyclopropylidene)amino]octa-2,3-dienamide is CNC(=O)C(=C=CCC(C)CCc1ccc(NC(=O)Cc2cc(OC3CC(F)(F)C3)cc(C)n2)nn1)/N=C1\CC1C.

What is the InChIKey of 8-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-N,6-dimethyl-2-[(2-methylcyclopropylidene)amino]octa-2,3-dienamide?

The InChIKey is SPSCDAUNBHDKDA-MDAYZVFASA-N. The full InChI is InChI=1S/C30H36F2N6O3/c1-18(6-5-7-25(29(40)33-4)35-26-12-19(26)2)8-9-21-10-11-27(38-37-21)36-28(39)15-22-14-23(13-20(3)34-22)41-24-16-30(31,32)17-24/h5,10-11,13-14,18-19,24H,6,8-9,12,15-17H2,1-4H3,(H,33,40)(H,36,38,39)/b35-26+.

What are the key properties of 8-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-N,6-dimethyl-2-[(2-methylcyclopropylidene)amino]octa-2,3-dienamide?

8-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-N,6-dimethyl-2-[(2-methylcyclopropylidene)amino]octa-2,3-dienamide has a molecular weight of 566.65 g/mol, XLogP of 4.76, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-N,6-dimethyl-2-[(2-methylcyclopropylidene)amino]octa-2,3-dienamide is sourced from PubChem (CID 176547398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).