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

C27H26FN5O4 — CID 138628791

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

7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 138628791) has the molecular formula C27H26FN5O4 and a molecular weight of 503.53 g/mol. Its IUPAC name is 7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one
• PubChem CID: 138628791
• Molecular Formula: C27H26FN5O4
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.20
• IUPAC Name: 7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one
• SMILES: COC/C=C/C(=O)N1CC[C@@H](c2cn(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c23)C1
• InChI: InChI=1S/C27H26FN5O4/c1-36-14-4-7-23(34)32-13-12-17(15-32)20-16-33(25-24(20)27(35)31-30-26(25)29)18-8-10-19(11-9-18)37-22-6-3-2-5-21(22)28/h2-11,16-17H,12-15H2,1H3,(H2,29,30)(H,31,35)/b7-4+/t17-/m1/s1
• InChIKey: VZFXDSDTKINLPX-BBOMDTFKSA-N
• XLogP: 3.75
• TPSA: 115.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	3.75
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-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one?

The IUPAC name of 7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one (CID 138628791) is 7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one.

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

The canonical SMILES for 7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one is COC/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-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one?

The InChIKey is VZFXDSDTKINLPX-BBOMDTFKSA-N. The full InChI is InChI=1S/C27H26FN5O4/c1-36-14-4-7-23(34)32-13-12-17(15-32)20-16-33(25-24(20)27(35)31-30-26(25)29)18-8-10-19(11-9-18)37-22-6-3-2-5-21(22)28/h2-11,16-17H,12-15H2,1H3,(H2,29,30)(H,31,35)/b7-4+/t17-/m1/s1.

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

7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 503.53 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 138628791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).