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

C29H31FN6O3 — CID 118649290

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

4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one (PubChem CID 118649290) has the molecular formula C29H31FN6O3 and a molecular weight of 530.60 g/mol. Its IUPAC name is 4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

• Compound Name: 4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
• PubChem CID: 118649290
• Molecular Formula: C29H31FN6O3
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.24
• IUPAC Name: 4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
• SMILES: CN(C)C/C=C/C(=O)N1CCC[C@@H](n2cc(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1
• InChI: InChI=1S/C29H31FN6O3/c1-34(2)15-6-10-25(37)35-16-5-7-20(17-35)36-18-22(26-27(36)29(38)33-32-28(26)31)19-11-13-21(14-12-19)39-24-9-4-3-8-23(24)30/h3-4,6,8-14,18,20H,5,7,15-17H2,1-2H3,(H2,31,32)(H,33,38)/b10-6+/t20-/m1/s1
• InChIKey: STZWORVCJXLWQQ-CLOLKSBNSA-N
• XLogP: 4.19
• TPSA: 109.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	4.19
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-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one?

The IUPAC name of 4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one (CID 118649290) is 4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one.

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

The canonical SMILES for 4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one is CN(C)C/C=C/C(=O)N1CCC[C@@H](n2cc(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1.

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

The InChIKey is STZWORVCJXLWQQ-CLOLKSBNSA-N. The full InChI is InChI=1S/C29H31FN6O3/c1-34(2)15-6-10-25(37)35-16-5-7-20(17-35)36-18-22(26-27(36)29(38)33-32-28(26)31)19-11-13-21(14-12-19)39-24-9-4-3-8-23(24)30/h3-4,6,8-14,18,20H,5,7,15-17H2,1-2H3,(H2,31,32)(H,33,38)/b10-6+/t20-/m1/s1.

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

4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 530.60 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 118649290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).