7-amino-3-(1-but-2-ynoylpyrrolidin-3-yl)-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one

C25H20F2N6O3 — CID 138628700

IUPAC7-amino-3-(1-but-2-ynoylpyrrolidin-3-yl)-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
SMILESCC#CC(=O)N1CCC(c2nn(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c23)C1
InChIInChI=1S/C25H20F2N6O3/c1-2-4-19(34)32-12-11-14(13-32)21-20-22(24(28)29-30-25(20)35)33(31-21)15-7-9-16(10-8-15)36-23-17(26)5-3-6-18(23)27/h3,5-10,14H,11-13H2,1H3,(H2,28,29)(H,30,35)
InChIKeyROJRGZRXDPSTRD-UHFFFAOYSA-N
MW490.47 g/mol
LogP3.10
Rot. Bonds4

About 7-amino-3-(1-but-2-ynoylpyrrolidin-3-yl)-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one

7-amino-3-(1-but-2-ynoylpyrrolidin-3-yl)-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one (PubChem CID 138628700) has the molecular formula C25H20F2N6O3 and a molecular weight of 490.47 g/mol. Its IUPAC name is 7-amino-3-(1-but-2-ynoylpyrrolidin-3-yl)-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name7-amino-3-(1-but-2-ynoylpyrrolidin-3-yl)-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
PubChem CID138628700
Molecular FormulaC25H20F2N6O3
Molecular Weight490.47 g/mol
Exact Mass490.16
IUPAC Name7-amino-3-(1-but-2-ynoylpyrrolidin-3-yl)-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
SMILESCC#CC(=O)N1CCC(c2nn(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c23)C1
InChIInChI=1S/C25H20F2N6O3/c1-2-4-19(34)32-12-11-14(13-32)21-20-22(24(28)29-30-25(20)35)33(31-21)15-7-9-16(10-8-15)36-23-17(26)5-3-6-18(23)27/h3,5-10,14H,11-13H2,1H3,(H2,28,29)(H,30,35)
InChIKeyROJRGZRXDPSTRD-UHFFFAOYSA-N
XLogP3.10
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 7-amino-3-(1-but-2-ynoylpyrrolidin-3-yl)-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 7-amino-3-(1-but-2-ynoylpyrrolidin-3-yl)-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one (CID 138628700) is 7-amino-3-(1-but-2-ynoylpyrrolidin-3-yl)-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 7-amino-3-(1-but-2-ynoylpyrrolidin-3-yl)-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 7-amino-3-(1-but-2-ynoylpyrrolidin-3-yl)-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one is CC#CC(=O)N1CCC(c2nn(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c23)C1.
What is the InChIKey of 7-amino-3-(1-but-2-ynoylpyrrolidin-3-yl)-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one?
The InChIKey is ROJRGZRXDPSTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6O3/c1-2-4-19(34)32-12-11-14(13-32)21-20-22(24(28)29-30-25(20)35)33(31-21)15-7-9-16(10-8-15)36-23-17(26)5-3-6-18(23)27/h3,5-10,14H,11-13H2,1H3,(H2,28,29)(H,30,35).
What are the key properties of 7-amino-3-(1-but-2-ynoylpyrrolidin-3-yl)-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one?
7-amino-3-(1-but-2-ynoylpyrrolidin-3-yl)-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one has a molecular weight of 490.47 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-(1-but-2-ynoylpyrrolidin-3-yl)-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 138628700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).