7-amino-3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-4-one

C26H23N5O3 — CID 138628789

IUPAC7-amino-3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
SMILESCC#CC(=O)N1CC[C@H](c2cn(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c23)C1
InChIInChI=1S/C26H23N5O3/c1-2-6-22(32)30-14-13-17(15-30)21-16-31(24-23(21)26(33)29-28-25(24)27)18-9-11-20(12-10-18)34-19-7-4-3-5-8-19/h3-5,7-12,16-17H,13-15H2,1H3,(H2,27,28)(H,29,33)/t17-/m0/s1
InChIKeyPHISSYWFXLOCLO-KRWDZBQOSA-N
MW453.50 g/mol
LogP3.43
Rot. Bonds4

About 7-amino-3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-4-one

7-amino-3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 138628789) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is 7-amino-3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name7-amino-3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
PubChem CID138628789
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Name7-amino-3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
SMILESCC#CC(=O)N1CC[C@H](c2cn(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c23)C1
InChIInChI=1S/C26H23N5O3/c1-2-6-22(32)30-14-13-17(15-30)21-16-31(24-23(21)26(33)29-28-25(24)27)18-9-11-20(12-10-18)34-19-7-4-3-5-8-19/h3-5,7-12,16-17H,13-15H2,1H3,(H2,27,28)(H,29,33)/t17-/m0/s1
InChIKeyPHISSYWFXLOCLO-KRWDZBQOSA-N
XLogP3.43
TPSA106.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-amino-3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-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

7-amino-3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 138628773
tert-butyl 3-[7-amino-4-oxo-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]pyrrolidine-1-carboxylate
CID 138628780
7-amino-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 138628849
7-amino-3-[1-[(E)-3-(azetidin-2-yl)prop-2-enoyl]pyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 138628716
7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 138628676
7-amino-3-[1-[(E)-3-(1-ethylazetidin-2-yl)prop-2-enoyl]pyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 138628680
7-amino-1-[4-(2,5-difluorophenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 138628838
7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-[(E)-3-[(2R)-1-methylazetidin-2-yl]prop-2-enoyl]piperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 138628702
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
4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one;hydrochloride
CID 175044342
4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-naphthalen-2-yl-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 171409139
1-[(3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one
CID 138674150

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?
The IUPAC name of 7-amino-3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-4-one (CID 138628789) is 7-amino-3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-4-one.
What is the SMILES notation for 7-amino-3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?
The canonical SMILES for 7-amino-3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-4-one is CC#CC(=O)N1CC[C@H](c2cn(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c23)C1.
What is the InChIKey of 7-amino-3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?
The InChIKey is PHISSYWFXLOCLO-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-2-6-22(32)30-14-13-17(15-30)21-16-31(24-23(21)26(33)29-28-25(24)27)18-9-11-20(12-10-18)34-19-7-4-3-5-8-19/h3-5,7-12,16-17H,13-15H2,1H3,(H2,27,28)(H,29,33)/t17-/m0/s1.
What are the key properties of 7-amino-3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?
7-amino-3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 453.50 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 138628789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).