4-amino-1-(1-but-2-ynylpyrrolidin-3-yl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrrolo[2,3-d]pyridazin-7-one

C24H23F2N5O3 — CID 175501850

About 4-amino-1-(1-but-2-ynylpyrrolidin-3-yl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrrolo[2,3-d]pyridazin-7-one

4-amino-1-(1-but-2-ynylpyrrolidin-3-yl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrrolo[2,3-d]pyridazin-7-one (PubChem CID 175501850) has the molecular formula C24H23F2N5O3 and a molecular weight of 467.48 g/mol. Its IUPAC name is 4-amino-1-(1-but-2-ynylpyrrolidin-3-yl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

• Compound Name: 4-amino-1-(1-but-2-ynylpyrrolidin-3-yl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
• PubChem CID: 175501850
• Molecular Formula: C24H23F2N5O3
• Molecular Weight: 467.48 g/mol
• Exact Mass: 467.18
• IUPAC Name: 4-amino-1-(1-but-2-ynylpyrrolidin-3-yl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
• SMILES: CC#CCN1CCC(n2cc(C#Cc3c(F)c(OC)cc(OC)c3F)c3c(N)n[nH]c(=O)c32)C1
• InChI: InChI=1S/C24H23F2N5O3/c1-4-5-9-30-10-8-15(13-30)31-12-14(19-22(31)24(32)29-28-23(19)27)6-7-16-20(25)17(33-2)11-18(34-3)21(16)26/h11-12,15H,8-10,13H2,1-3H3,(H2,27,28)(H,29,32)
• InChIKey: GEQBZHWTIHMJEV-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 98.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.48
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-ynylpyrrolidin-3-yl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrrolo[2,3-d]pyridazin-7-one?

The IUPAC name of 4-amino-1-(1-but-2-ynylpyrrolidin-3-yl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrrolo[2,3-d]pyridazin-7-one (CID 175501850) is 4-amino-1-(1-but-2-ynylpyrrolidin-3-yl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrrolo[2,3-d]pyridazin-7-one.

What is the SMILES notation for 4-amino-1-(1-but-2-ynylpyrrolidin-3-yl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrrolo[2,3-d]pyridazin-7-one?

The canonical SMILES for 4-amino-1-(1-but-2-ynylpyrrolidin-3-yl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrrolo[2,3-d]pyridazin-7-one is CC#CCN1CCC(n2cc(C#Cc3c(F)c(OC)cc(OC)c3F)c3c(N)n[nH]c(=O)c32)C1.

What is the InChIKey of 4-amino-1-(1-but-2-ynylpyrrolidin-3-yl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrrolo[2,3-d]pyridazin-7-one?

The InChIKey is GEQBZHWTIHMJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O3/c1-4-5-9-30-10-8-15(13-30)31-12-14(19-22(31)24(32)29-28-23(19)27)6-7-16-20(25)17(33-2)11-18(34-3)21(16)26/h11-12,15H,8-10,13H2,1-3H3,(H2,27,28)(H,29,32).

What are the key properties of 4-amino-1-(1-but-2-ynylpyrrolidin-3-yl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrrolo[2,3-d]pyridazin-7-one?

4-amino-1-(1-but-2-ynylpyrrolidin-3-yl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 467.48 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-(1-but-2-ynylpyrrolidin-3-yl)-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 175501850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).