4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-naphthalen-2-yl-6H-pyrrolo[2,3-d]pyridazin-7-one

C24H21N5O2 — CID 171409139

About 4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-naphthalen-2-yl-6H-pyrrolo[2,3-d]pyridazin-7-one

4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-naphthalen-2-yl-6H-pyrrolo[2,3-d]pyridazin-7-one (PubChem CID 171409139) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-naphthalen-2-yl-6H-pyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

• Compound Name: 4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-naphthalen-2-yl-6H-pyrrolo[2,3-d]pyridazin-7-one
• PubChem CID: 171409139
• Molecular Formula: C24H21N5O2
• Molecular Weight: 411.47 g/mol
• Exact Mass: 411.17
• IUPAC Name: 4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-naphthalen-2-yl-6H-pyrrolo[2,3-d]pyridazin-7-one
• SMILES: CC#CC(=O)N1CC[C@H](n2cc(-c3ccc4ccccc4c3)c3c(N)n[nH]c(=O)c32)C1
• InChI: InChI=1S/C24H21N5O2/c1-2-5-20(30)28-11-10-18(13-28)29-14-19(21-22(29)24(31)27-26-23(21)25)17-9-8-15-6-3-4-7-16(15)12-17/h3-4,6-9,12,14,18H,10-11,13H2,1H3,(H2,25,26)(H,27,31)/t18-/m0/s1
• InChIKey: LXWOXNBLEJWZEE-SFHVURJKSA-N
• XLogP: 2.92
• TPSA: 97.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.47
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-naphthalen-2-yl-6H-pyrrolo[2,3-d]pyridazin-7-one (CID 171409139) is 4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-naphthalen-2-yl-6H-pyrrolo[2,3-d]pyridazin-7-one.

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

The canonical SMILES for 4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-naphthalen-2-yl-6H-pyrrolo[2,3-d]pyridazin-7-one is CC#CC(=O)N1CC[C@H](n2cc(-c3ccc4ccccc4c3)c3c(N)n[nH]c(=O)c32)C1.

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

The InChIKey is LXWOXNBLEJWZEE-SFHVURJKSA-N. The full InChI is InChI=1S/C24H21N5O2/c1-2-5-20(30)28-11-10-18(13-28)29-14-19(21-22(29)24(31)27-26-23(21)25)17-9-8-15-6-3-4-7-16(15)12-17/h3-4,6-9,12,14,18H,10-11,13H2,1H3,(H2,25,26)(H,27,31)/t18-/m0/s1.

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

4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-naphthalen-2-yl-6H-pyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 411.47 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-naphthalen-2-yl-6H-pyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 171409139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).