4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one;hydrochloride

C26H22ClF2N5O3 — CID 175044342

About 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one;hydrochloride

4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one;hydrochloride (PubChem CID 175044342) has the molecular formula C26H22ClF2N5O3 and a molecular weight of 525.94 g/mol. Its IUPAC name is 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one;hydrochloride.

Molecular Properties

• Compound Name: 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one;hydrochloride
• PubChem CID: 175044342
• Molecular Formula: C26H22ClF2N5O3
• Molecular Weight: 525.94 g/mol
• Exact Mass: 525.14
• IUPAC Name: 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one;hydrochloride
• SMILES: CC#CC(=O)N1CCC(n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1.Cl
• InChI: InChI=1S/C26H21F2N5O3.ClH/c1-2-4-21(34)32-12-11-16(13-32)33-14-18(22-23(33)26(35)31-30-25(22)29)15-7-9-17(10-8-15)36-24-19(27)5-3-6-20(24)28;/h3,5-10,14,16H,11-13H2,1H3,(H2,29,30)(H,31,35);1H
• InChIKey: NYYLNIIGSUGFLY-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 106.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.94
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one;hydrochloride (CID 175044342) is 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one;hydrochloride.

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

The canonical SMILES for 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one;hydrochloride is CC#CC(=O)N1CCC(n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1.Cl.

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

The InChIKey is NYYLNIIGSUGFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O3.ClH/c1-2-4-21(34)32-12-11-16(13-32)33-14-18(22-23(33)26(35)31-30-25(22)29)15-7-9-17(10-8-15)36-24-19(27)5-3-6-20(24)28;/h3,5-10,14,16H,11-13H2,1H3,(H2,29,30)(H,31,35);1H.

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

4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one;hydrochloride has a molecular weight of 525.94 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one;hydrochloride is sourced from PubChem (CID 175044342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).