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

C26H22ClN5O3 — CID 118649336

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

4-amino-1-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-3-[4-(2-chlorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one (PubChem CID 118649336) has the molecular formula C26H22ClN5O3 and a molecular weight of 487.95 g/mol. Its IUPAC name is 4-amino-1-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-3-[4-(2-chlorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

• Compound Name: 4-amino-1-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-3-[4-(2-chlorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
• PubChem CID: 118649336
• Molecular Formula: C26H22ClN5O3
• Molecular Weight: 487.95 g/mol
• Exact Mass: 487.14
• IUPAC Name: 4-amino-1-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-3-[4-(2-chlorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
• SMILES: CC#CC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4ccccc4Cl)cc3)c3c(N)n[nH]c(=O)c32)C1
• InChI: InChI=1S/C26H22ClN5O3/c1-2-5-22(33)31-13-12-17(14-31)32-15-19(23-24(32)26(34)30-29-25(23)28)16-8-10-18(11-9-16)35-21-7-4-3-6-20(21)27/h3-4,6-11,15,17H,12-14H2,1H3,(H2,28,29)(H,30,34)/t17-/m1/s1
• InChIKey: BFKDSWWFOVGCHG-QGZVFWFLSA-N
• XLogP: 4.22
• TPSA: 106.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.95
LogP ≤ 5	4.22
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-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-3-[4-(2-chlorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one?

The IUPAC name of 4-amino-1-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-3-[4-(2-chlorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one (CID 118649336) is 4-amino-1-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-3-[4-(2-chlorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one.

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

The canonical SMILES for 4-amino-1-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-3-[4-(2-chlorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one is CC#CC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4ccccc4Cl)cc3)c3c(N)n[nH]c(=O)c32)C1.

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

The InChIKey is BFKDSWWFOVGCHG-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H22ClN5O3/c1-2-5-22(33)31-13-12-17(14-31)32-15-19(23-24(32)26(34)30-29-25(23)28)16-8-10-18(11-9-16)35-21-7-4-3-6-20(21)27/h3-4,6-11,15,17H,12-14H2,1H3,(H2,28,29)(H,30,34)/t17-/m1/s1.

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

4-amino-1-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-3-[4-(2-chlorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 487.95 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-3-[4-(2-chlorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 118649336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).