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

C24H20F2N6O3 — CID 138628812

IUPAC7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one
SMILESC=CC(=O)N1CC[C@H](c2nn(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c23)C1
InChIInChI=1S/C24H20F2N6O3/c1-2-18(33)31-11-10-13(12-31)20-19-21(23(27)28-29-24(19)34)32(30-20)14-6-8-15(9-7-14)35-22-16(25)4-3-5-17(22)26/h2-9,13H,1,10-12H2,(H2,27,28)(H,29,34)/t13-/m0/s1
InChIKeyKHCXXEYWILBILK-ZDUSSCGKSA-N
MW478.46 g/mol
LogP3.26
Rot. Bonds5

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

7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one (PubChem CID 138628812) has the molecular formula C24H20F2N6O3 and a molecular weight of 478.46 g/mol. Its IUPAC name is 7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one
PubChem CID138628812
Molecular FormulaC24H20F2N6O3
Molecular Weight478.46 g/mol
Exact Mass478.16
IUPAC Name7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one
SMILESC=CC(=O)N1CC[C@H](c2nn(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c23)C1
InChIInChI=1S/C24H20F2N6O3/c1-2-18(33)31-11-10-13(12-31)20-19-21(23(27)28-29-24(19)34)32(30-20)14-6-8-15(9-7-14)35-22-16(25)4-3-5-17(22)26/h2-9,13H,1,10-12H2,(H2,27,28)(H,29,34)/t13-/m0/s1
InChIKeyKHCXXEYWILBILK-ZDUSSCGKSA-N
XLogP3.26
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 53.26
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-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one
CID 138628814
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-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
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-[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
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
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
4-amino-2-chloro-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649376
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

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 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) is 7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3S)-1-prop-2-enoylpyrrolidin-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-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one is C=CC(=O)N1CC[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-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one?
The InChIKey is KHCXXEYWILBILK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H20F2N6O3/c1-2-18(33)31-11-10-13(12-31)20-19-21(23(27)28-29-24(19)34)32(30-20)14-6-8-15(9-7-14)35-22-16(25)4-3-5-17(22)26/h2-9,13H,1,10-12H2,(H2,27,28)(H,29,34)/t13-/m0/s1.
What are the key properties of 7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one?
7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one has a molecular weight of 478.46 g/mol, XLogP of 3.26, 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-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 138628812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).