4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[3,4-d]pyridazin-7-one

C25H29FN6O3 — CID 146011674

IUPAC4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[3,4-d]pyridazin-7-one
SMILESC=CC(=O)N1CCC[C@@H](N2NC(c3ccc(Oc4ccccc4F)cc3)C3C(N)NNC(=O)C32)C1
InChIInChI=1S/C25H29FN6O3/c1-2-20(33)31-13-5-6-16(14-31)32-23-21(24(27)28-29-25(23)34)22(30-32)15-9-11-17(12-10-15)35-19-8-4-3-7-18(19)26/h2-4,7-12,16,21-24,28,30H,1,5-6,13-14,27H2,(H,29,34)/t16-,21?,22?,23?,24?/m1/s1
InChIKeyODDIUWATGDQGBM-FEBWINHCSA-N
MW480.54 g/mol
LogP1.56
Rot. Bonds5

About 4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[3,4-d]pyridazin-7-one

4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[3,4-d]pyridazin-7-one (PubChem CID 146011674) has the molecular formula C25H29FN6O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is 4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[3,4-d]pyridazin-7-one
PubChem CID146011674
Molecular FormulaC25H29FN6O3
Molecular Weight480.54 g/mol
Exact Mass480.23
IUPAC Name4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[3,4-d]pyridazin-7-one
SMILESC=CC(=O)N1CCC[C@@H](N2NC(c3ccc(Oc4ccccc4F)cc3)C3C(N)NNC(=O)C32)C1
InChIInChI=1S/C25H29FN6O3/c1-2-20(33)31-13-5-6-16(14-31)32-23-21(24(27)28-29-25(23)34)22(30-32)15-9-11-17(12-10-15)35-19-8-4-3-7-18(19)26/h2-4,7-12,16,21-24,28,30H,1,5-6,13-14,27H2,(H,29,34)/t16-,21?,22?,23?,24?/m1/s1
InChIKeyODDIUWATGDQGBM-FEBWINHCSA-N
XLogP1.56
TPSA111.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[3,4-d]pyridazin-7-one with MolForge

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Related Compounds

4-amino-3-[4-(2-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one
CID 146011636
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
4-amino-3-(3-fluoro-4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649355
4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one
CID 146011576
3-(3-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 73053055
4-amino-3-[4-(2-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649368
1-[(3S)-3-[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 138539012
1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 150272187
5,7,11-triamino-7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175137430
3-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]-3-oxopropanenitrile
CID 146011590
1-[3-[4-amino-3-[2-fluoro-4-(3-fluoro-2-nitrosophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 126660670
4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649372

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[3,4-d]pyridazin-7-one?
The IUPAC name of 4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[3,4-d]pyridazin-7-one (CID 146011674) is 4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[3,4-d]pyridazin-7-one.
What is the SMILES notation for 4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[3,4-d]pyridazin-7-one?
The canonical SMILES for 4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[3,4-d]pyridazin-7-one is C=CC(=O)N1CCC[C@@H](N2NC(c3ccc(Oc4ccccc4F)cc3)C3C(N)NNC(=O)C32)C1.
What is the InChIKey of 4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[3,4-d]pyridazin-7-one?
The InChIKey is ODDIUWATGDQGBM-FEBWINHCSA-N. The full InChI is InChI=1S/C25H29FN6O3/c1-2-20(33)31-13-5-6-16(14-31)32-23-21(24(27)28-29-25(23)34)22(30-32)15-9-11-17(12-10-15)35-19-8-4-3-7-18(19)26/h2-4,7-12,16,21-24,28,30H,1,5-6,13-14,27H2,(H,29,34)/t16-,21?,22?,23?,24?/m1/s1.
What are the key properties of 4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[3,4-d]pyridazin-7-one?
4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[3,4-d]pyridazin-7-one has a molecular weight of 480.54 g/mol, XLogP of 1.56, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[4-(2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3,3a,4,5,6,7a-hexahydro-2H-pyrazolo[3,4-d]pyridazin-7-one is sourced from PubChem (CID 146011674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).