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

C27H25F2N5O3 — CID 118649384

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

4-amino-1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one (PubChem CID 118649384) has the molecular formula C27H25F2N5O3 and a molecular weight of 505.53 g/mol. Its IUPAC name is 4-amino-1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

• Compound Name: 4-amino-1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
• PubChem CID: 118649384
• Molecular Formula: C27H25F2N5O3
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.19
• IUPAC Name: 4-amino-1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
• SMILES: C/C=C/C(=O)N1CCCC(n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1
• InChI: InChI=1S/C27H25F2N5O3/c1-2-5-22(35)33-13-4-6-17(14-33)34-15-19(23-24(34)27(36)32-31-26(23)30)16-9-11-18(12-10-16)37-25-20(28)7-3-8-21(25)29/h2-3,5,7-12,15,17H,4,6,13-14H2,1H3,(H2,30,31)(H,32,36)/b5-2+
• InChIKey: PSSRRXQOBFHSME-GORDUTHDSA-N
• XLogP: 4.78
• TPSA: 106.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 4-amino-1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one (CID 118649384) is 4-amino-1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one.

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

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

The InChIKey is PSSRRXQOBFHSME-GORDUTHDSA-N. The full InChI is InChI=1S/C27H25F2N5O3/c1-2-5-22(35)33-13-4-6-17(14-33)34-15-19(23-24(34)27(36)32-31-26(23)30)16-9-11-18(12-10-16)37-25-20(28)7-3-8-21(25)29/h2-3,5,7-12,15,17H,4,6,13-14H2,1H3,(H2,30,31)(H,32,36)/b5-2+.

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

4-amino-1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 505.53 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 118649384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).