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

C26H24FN5O3 — CID 138628849

IUPAC7-amino-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one
SMILESC=CC(=O)N1CCC[C@H](c2cn(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)n[nH]c(=O)c23)C1
InChIInChI=1S/C26H24FN5O3/c1-2-22(33)31-12-4-5-16(14-31)21-15-32(24-23(21)26(34)30-29-25(24)28)18-8-10-19(11-9-18)35-20-7-3-6-17(27)13-20/h2-3,6-11,13,15-16H,1,4-5,12,14H2,(H2,28,29)(H,30,34)/t16-/m0/s1
InChIKeyGMMMMATWLCKEEX-INIZCTEOSA-N
MW473.51 g/mol
LogP4.12
Rot. Bonds5

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

7-amino-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 138628849) has the molecular formula C26H24FN5O3 and a molecular weight of 473.51 g/mol. Its IUPAC name is 7-amino-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name7-amino-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one
PubChem CID138628849
Molecular FormulaC26H24FN5O3
Molecular Weight473.51 g/mol
Exact Mass473.19
IUPAC Name7-amino-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one
SMILESC=CC(=O)N1CCC[C@H](c2cn(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)n[nH]c(=O)c23)C1
InChIInChI=1S/C26H24FN5O3/c1-2-22(33)31-12-4-5-16(14-31)21-15-32(24-23(21)26(34)30-29-25(24)28)18-8-10-19(11-9-18)35-20-7-3-6-17(27)13-20/h2-3,6-11,13,15-16H,1,4-5,12,14H2,(H2,28,29)(H,30,34)/t16-/m0/s1
InChIKeyGMMMMATWLCKEEX-INIZCTEOSA-N
XLogP4.12
TPSA106.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(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-(2,6-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one
CID 138628814
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
7-amino-3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 138628789
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-3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 138628773
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
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-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-(2,6-difluorophenoxy)phenyl]-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one
CID 138628812
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

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one?
The IUPAC name of 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) is 7-amino-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one.
What is the SMILES notation for 7-amino-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one?
The canonical SMILES for 7-amino-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one is C=CC(=O)N1CCC[C@H](c2cn(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)n[nH]c(=O)c23)C1.
What is the InChIKey of 7-amino-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one?
The InChIKey is GMMMMATWLCKEEX-INIZCTEOSA-N. The full InChI is InChI=1S/C26H24FN5O3/c1-2-22(33)31-12-4-5-16(14-31)21-15-32(24-23(21)26(34)30-29-25(24)28)18-8-10-19(11-9-18)35-20-7-3-6-17(27)13-20/h2-3,6-11,13,15-16H,1,4-5,12,14H2,(H2,28,29)(H,30,34)/t16-/m0/s1.
What are the key properties of 7-amino-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one?
7-amino-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 473.51 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 138628849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).