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

C26H23FN6O3 — CID 138628690

IUPAC7-amino-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
SMILESCC#CC(=O)N1CCC[C@@H](c2nn(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c23)C1
InChIInChI=1S/C26H23FN6O3/c1-2-6-21(34)32-14-5-7-16(15-32)23-22-24(25(28)29-30-26(22)35)33(31-23)17-10-12-18(13-11-17)36-20-9-4-3-8-19(20)27/h3-4,8-13,16H,5,7,14-15H2,1H3,(H2,28,29)(H,30,35)/t16-/m1/s1
InChIKeyUMPRTOGVFKIKPV-MRXNPFEDSA-N
MW486.51 g/mol
LogP3.35
Rot. Bonds4

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

7-amino-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one (PubChem CID 138628690) has the molecular formula C26H23FN6O3 and a molecular weight of 486.51 g/mol. Its IUPAC name is 7-amino-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name7-amino-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
PubChem CID138628690
Molecular FormulaC26H23FN6O3
Molecular Weight486.51 g/mol
Exact Mass486.18
IUPAC Name7-amino-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
SMILESCC#CC(=O)N1CCC[C@@H](c2nn(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c23)C1
InChIInChI=1S/C26H23FN6O3/c1-2-6-21(34)32-14-5-7-16(15-32)23-22-24(25(28)29-30-26(22)35)33(31-23)17-10-12-18(13-11-17)36-20-9-4-3-8-19(20)27/h3-4,8-13,16H,5,7,14-15H2,1H3,(H2,28,29)(H,30,35)/t16-/m1/s1
InChIKeyUMPRTOGVFKIKPV-MRXNPFEDSA-N
XLogP3.35
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-amino-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-1-[(3R)-1-but-2-ynoylpiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 132071440
(3,5-Dimethyl-1-phenylpyrazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 1000608
US9598423, Example 58
CID 118061143
US9598423, Example 37
CID 118062371
US9598423, Example 51
CID 118062716
US9598423, Example 89
CID 118071121
US10800785, Example 46
CID 138628671
US10800785, Example 35
CID 138628676
US10800785, Example 39
CID 138628682
US10800785, Example 29
CID 138628684
US10800785, Example 83
CID 138628686
US10800785, Example 74
CID 138628687

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 7-amino-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one (CID 138628690) is 7-amino-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 7-amino-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 7-amino-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one is CC#CC(=O)N1CCC[C@@H](c2nn(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c23)C1.
What is the InChIKey of 7-amino-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one?
The InChIKey is UMPRTOGVFKIKPV-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H23FN6O3/c1-2-6-21(34)32-14-5-7-16(15-32)23-22-24(25(28)29-30-26(22)35)33(31-23)17-10-12-18(13-11-17)36-20-9-4-3-8-19(20)27/h3-4,8-13,16H,5,7,14-15H2,1H3,(H2,28,29)(H,30,35)/t16-/m1/s1.
What are the key properties of 7-amino-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one?
7-amino-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one has a molecular weight of 486.51 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 138628690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).