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

C25H21FN6O3 — CID 138628687

IUPAC7-amino-3-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
SMILESCC#CC(=O)N1CC[C@H](c2nn(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c23)C1
InChIInChI=1S/C25H21FN6O3/c1-2-5-20(33)31-13-12-15(14-31)22-21-23(24(27)28-29-25(21)34)32(30-22)16-8-10-17(11-9-16)35-19-7-4-3-6-18(19)26/h3-4,6-11,15H,12-14H2,1H3,(H2,27,28)(H,29,34)/t15-/m0/s1
InChIKeyBQZIXHTVRCJWSF-HNNXBMFYSA-N
MW472.48 g/mol
LogP2.96
Rot. Bonds4

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

7-amino-3-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one (PubChem CID 138628687) has the molecular formula C25H21FN6O3 and a molecular weight of 472.48 g/mol. Its IUPAC name is 7-amino-3-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name7-amino-3-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
PubChem CID138628687
Molecular FormulaC25H21FN6O3
Molecular Weight472.48 g/mol
Exact Mass472.17
IUPAC Name7-amino-3-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
SMILESCC#CC(=O)N1CC[C@H](c2nn(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c23)C1
InChIInChI=1S/C25H21FN6O3/c1-2-5-20(33)31-13-12-15(14-31)22-21-23(24(27)28-29-25(21)34)32(30-22)16-8-10-17(11-9-16)35-19-7-4-3-6-18(19)26/h3-4,6-11,15H,12-14H2,1H3,(H2,27,28)(H,29,34)/t15-/m0/s1
InChIKeyBQZIXHTVRCJWSF-HNNXBMFYSA-N
XLogP2.96
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 52.96
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-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 7-amino-3-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one (CID 138628687) is 7-amino-3-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 7-amino-3-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 7-amino-3-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one is CC#CC(=O)N1CC[C@H](c2nn(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c23)C1.
What is the InChIKey of 7-amino-3-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one?
The InChIKey is BQZIXHTVRCJWSF-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H21FN6O3/c1-2-5-20(33)31-13-12-15(14-31)22-21-23(24(27)28-29-25(21)34)32(30-22)16-8-10-17(11-9-16)35-19-7-4-3-6-18(19)26/h3-4,6-11,15H,12-14H2,1H3,(H2,27,28)(H,29,34)/t15-/m0/s1.
What are the key properties of 7-amino-3-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one?
7-amino-3-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one has a molecular weight of 472.48 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 138628687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).