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

C25H22F2N6O3 — CID 138628814

IUPAC7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one
SMILESC=CC(=O)N1CCC[C@@H](c2nn(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c23)C1
InChIInChI=1S/C25H22F2N6O3/c1-2-19(34)32-12-4-5-14(13-32)21-20-22(24(28)29-30-25(20)35)33(31-21)15-8-10-16(11-9-15)36-23-17(26)6-3-7-18(23)27/h2-3,6-11,14H,1,4-5,12-13H2,(H2,28,29)(H,30,35)/t14-/m1/s1
InChIKeyKUESXWRLEKUMDW-CQSZACIVSA-N
MW492.49 g/mol
LogP3.65
Rot. Bonds5

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

7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one (PubChem CID 138628814) has the molecular formula C25H22F2N6O3 and a molecular weight of 492.49 g/mol. Its IUPAC name is 7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one
PubChem CID138628814
Molecular FormulaC25H22F2N6O3
Molecular Weight492.49 g/mol
Exact Mass492.17
IUPAC Name7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one
SMILESC=CC(=O)N1CCC[C@@H](c2nn(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c23)C1
InChIInChI=1S/C25H22F2N6O3/c1-2-19(34)32-12-4-5-14(13-32)21-20-22(24(28)29-30-25(20)35)33(31-21)15-8-10-16(11-9-15)36-23-17(26)6-3-7-18(23)27/h2-3,6-11,14H,1,4-5,12-13H2,(H2,28,29)(H,30,35)/t14-/m1/s1
InChIKeyKUESXWRLEKUMDW-CQSZACIVSA-N
XLogP3.65
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one
CID 138628812
7-amino-1-[4-(3,5-difluorophenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrazolo[4,5-d]pyridazin-4-one
CID 138628674
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-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 138628849
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
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
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
4-amino-1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649384
4-amino-2-chloro-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649376
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-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 118649285
4-amino-3-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649362

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one (CID 138628814) is 7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one is C=CC(=O)N1CCC[C@@H](c2nn(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c23)C1.
What is the InChIKey of 7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one?
The InChIKey is KUESXWRLEKUMDW-CQSZACIVSA-N. The full InChI is InChI=1S/C25H22F2N6O3/c1-2-19(34)32-12-4-5-14(13-32)21-20-22(24(28)29-30-25(20)35)33(31-21)15-8-10-16(11-9-15)36-23-17(26)6-3-7-18(23)27/h2-3,6-11,14H,1,4-5,12-13H2,(H2,28,29)(H,30,35)/t14-/m1/s1.
What are the key properties of 7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one?
7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one has a molecular weight of 492.49 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 138628814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).