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

C25H21F2N5O3 — CID 138628838

IUPAC7-amino-1-[4-(2,5-difluorophenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrrolo[2,3-d]pyridazin-4-one
SMILESC=CC(=O)N1CCC(c2cn(-c3ccc(Oc4cc(F)ccc4F)cc3)c3c(N)n[nH]c(=O)c23)C1
InChIInChI=1S/C25H21F2N5O3/c1-2-21(33)31-10-9-14(12-31)18-13-32(23-22(18)25(34)30-29-24(23)28)16-4-6-17(7-5-16)35-20-11-15(26)3-8-19(20)27/h2-8,11,13-14H,1,9-10,12H2,(H2,28,29)(H,30,34)
InChIKeyOZNAYOOAAJUCFU-UHFFFAOYSA-N
MW477.47 g/mol
LogP3.87
Rot. Bonds5

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

7-amino-1-[4-(2,5-difluorophenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 138628838) has the molecular formula C25H21F2N5O3 and a molecular weight of 477.47 g/mol. Its IUPAC name is 7-amino-1-[4-(2,5-difluorophenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name7-amino-1-[4-(2,5-difluorophenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrrolo[2,3-d]pyridazin-4-one
PubChem CID138628838
Molecular FormulaC25H21F2N5O3
Molecular Weight477.47 g/mol
Exact Mass477.16
IUPAC Name7-amino-1-[4-(2,5-difluorophenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrrolo[2,3-d]pyridazin-4-one
SMILESC=CC(=O)N1CCC(c2cn(-c3ccc(Oc4cc(F)ccc4F)cc3)c3c(N)n[nH]c(=O)c23)C1
InChIInChI=1S/C25H21F2N5O3/c1-2-21(33)31-10-9-14(12-31)18-13-32(23-22(18)25(34)30-29-24(23)28)16-4-6-17(7-5-16)35-20-11-15(26)3-8-19(20)27/h2-8,11,13-14H,1,9-10,12H2,(H2,28,29)(H,30,34)
InChIKeyOZNAYOOAAJUCFU-UHFFFAOYSA-N
XLogP3.87
TPSA106.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.87
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-(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-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-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-(2,6-difluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 138628773
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-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 138628789
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
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-(2,6-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one
CID 138628814
4-amino-3-(3-fluoro-4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649355

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-[4-(2,5-difluorophenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrrolo[2,3-d]pyridazin-4-one?
The IUPAC name of 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) is 7-amino-1-[4-(2,5-difluorophenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrrolo[2,3-d]pyridazin-4-one.
What is the SMILES notation for 7-amino-1-[4-(2,5-difluorophenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrrolo[2,3-d]pyridazin-4-one?
The canonical SMILES for 7-amino-1-[4-(2,5-difluorophenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrrolo[2,3-d]pyridazin-4-one is C=CC(=O)N1CCC(c2cn(-c3ccc(Oc4cc(F)ccc4F)cc3)c3c(N)n[nH]c(=O)c23)C1.
What is the InChIKey of 7-amino-1-[4-(2,5-difluorophenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrrolo[2,3-d]pyridazin-4-one?
The InChIKey is OZNAYOOAAJUCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O3/c1-2-21(33)31-10-9-14(12-31)18-13-32(23-22(18)25(34)30-29-24(23)28)16-4-6-17(7-5-16)35-20-11-15(26)3-8-19(20)27/h2-8,11,13-14H,1,9-10,12H2,(H2,28,29)(H,30,34).
What are the key properties of 7-amino-1-[4-(2,5-difluorophenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrrolo[2,3-d]pyridazin-4-one?
7-amino-1-[4-(2,5-difluorophenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 477.47 g/mol, XLogP of 3.87, 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-(2,5-difluorophenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 138628838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).