4-amino-3-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one

C29H30F2N6O3 — CID 118649362

About 4-amino-3-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one

4-amino-3-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one (PubChem CID 118649362) has the molecular formula C29H30F2N6O3 and a molecular weight of 548.59 g/mol. Its IUPAC name is 4-amino-3-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

• Compound Name: 4-amino-3-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one
• PubChem CID: 118649362
• Molecular Formula: C29H30F2N6O3
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.23
• IUPAC Name: 4-amino-3-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one
• SMILES: CN(C)C/C=C/C(=O)N1CCCC(n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1
• InChI: InChI=1S/C29H30F2N6O3/c1-35(2)14-5-9-24(38)36-15-4-6-19(16-36)37-17-21(25-26(37)29(39)34-33-28(25)32)18-10-12-20(13-11-18)40-27-22(30)7-3-8-23(27)31/h3,5,7-13,17,19H,4,6,14-16H2,1-2H3,(H2,32,33)(H,34,39)/b9-5+
• InChIKey: AJLJLJBHDAVMKU-WEVVVXLNSA-N
• XLogP: 4.33
• TPSA: 109.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one?

The IUPAC name of 4-amino-3-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one (CID 118649362) is 4-amino-3-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one.

What is the SMILES notation for 4-amino-3-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one?

The canonical SMILES for 4-amino-3-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one is CN(C)C/C=C/C(=O)N1CCCC(n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1.

What is the InChIKey of 4-amino-3-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one?

The InChIKey is AJLJLJBHDAVMKU-WEVVVXLNSA-N. The full InChI is InChI=1S/C29H30F2N6O3/c1-35(2)14-5-9-24(38)36-15-4-6-19(16-36)37-17-21(25-26(37)29(39)34-33-28(25)32)18-10-12-20(13-11-18)40-27-22(30)7-3-8-23(27)31/h3,5,7-13,17,19H,4,6,14-16H2,1-2H3,(H2,32,33)(H,34,39)/b9-5+.

What are the key properties of 4-amino-3-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one?

4-amino-3-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 548.59 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 118649362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).