7-amino-3-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one

C28H29FN6O3 — CID 138628843

About 7-amino-3-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one

7-amino-3-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 138628843) has the molecular formula C28H29FN6O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is 7-amino-3-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 7-amino-3-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one
• PubChem CID: 138628843
• Molecular Formula: C28H29FN6O3
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.23
• IUPAC Name: 7-amino-3-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one
• SMILES: CN(C)C/C=C/C(=O)N1CC[C@@H](c2cn(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c23)C1
• InChI: InChI=1S/C28H29FN6O3/c1-33(2)14-5-8-24(36)34-15-13-18(16-34)21-17-35(26-25(21)28(37)32-31-27(26)30)19-9-11-20(12-10-19)38-23-7-4-3-6-22(23)29/h3-12,17-18H,13-16H2,1-2H3,(H2,30,31)(H,32,37)/b8-5+/t18-/m1/s1
• InChIKey: OFUZFZZGIUPIKE-KRZKXXONSA-N
• XLogP: 3.66
• TPSA: 109.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	3.66
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 7-amino-3-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one?

The IUPAC name of 7-amino-3-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one (CID 138628843) is 7-amino-3-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one.

What is the SMILES notation for 7-amino-3-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one?

The canonical SMILES for 7-amino-3-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one is CN(C)C/C=C/C(=O)N1CC[C@@H](c2cn(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c23)C1.

What is the InChIKey of 7-amino-3-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one?

The InChIKey is OFUZFZZGIUPIKE-KRZKXXONSA-N. The full InChI is InChI=1S/C28H29FN6O3/c1-33(2)14-5-8-24(36)34-15-13-18(16-34)21-17-35(26-25(21)28(37)32-31-27(26)30)19-9-11-20(12-10-19)38-23-7-4-3-6-22(23)29/h3-12,17-18H,13-16H2,1-2H3,(H2,30,31)(H,32,37)/b8-5+/t18-/m1/s1.

What are the key properties of 7-amino-3-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one?

7-amino-3-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 516.58 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-3-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 138628843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).