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

C26H22FN5O3 — CID 118649265

IUPAC4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
SMILESCC#CC(=O)N1CCC(n2cc(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1
InChIInChI=1S/C26H22FN5O3/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)
InChIKeyVRNUKWIPIKHFTF-UHFFFAOYSA-N
MW471.49 g/mol
LogP3.70
Rot. Bonds4

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

4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one (PubChem CID 118649265) has the molecular formula C26H22FN5O3 and a molecular weight of 471.49 g/mol. Its IUPAC name is 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

Compound Name4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
PubChem CID118649265
Molecular FormulaC26H22FN5O3
Molecular Weight471.49 g/mol
Exact Mass471.17
IUPAC Name4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
SMILESCC#CC(=O)N1CCC(n2cc(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1
InChIInChI=1S/C26H22FN5O3/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)
InChIKeyVRNUKWIPIKHFTF-UHFFFAOYSA-N
XLogP3.70
TPSA106.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one?
The IUPAC name of 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one (CID 118649265) is 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one.
What is the SMILES notation for 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one?
The canonical SMILES for 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one is CC#CC(=O)N1CCC(n2cc(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1.
What is the InChIKey of 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one?
The InChIKey is VRNUKWIPIKHFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O3/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).
What are the key properties of 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one?
4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 471.49 g/mol, XLogP of 3.70, 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-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 118649265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).