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

C26H23F2N5O3 — CID 138628682

IUPAC7-amino-1-[4-(2,6-difluorophenoxy)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(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c23)C1
InChIInChI=1S/C26H23F2N5O3/c1-2-21(34)32-12-4-5-15(13-32)18-14-33(23-22(18)26(35)31-30-25(23)29)16-8-10-17(11-9-16)36-24-19(27)6-3-7-20(24)28/h2-3,6-11,14-15H,1,4-5,12-13H2,(H2,29,30)(H,31,35)/t15-/m0/s1
InChIKeyNYMXGINEAUXDEN-HNNXBMFYSA-N
MW491.50 g/mol
LogP4.26
Rot. Bonds5

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

7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 138628682) has the molecular formula C26H23F2N5O3 and a molecular weight of 491.50 g/mol. Its IUPAC name is 7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one
PubChem CID138628682
Molecular FormulaC26H23F2N5O3
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC Name7-amino-1-[4-(2,6-difluorophenoxy)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(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c23)C1
InChIInChI=1S/C26H23F2N5O3/c1-2-21(34)32-12-4-5-15(13-32)18-14-33(23-22(18)26(35)31-30-25(23)29)16-8-10-17(11-9-16)36-24-19(27)6-3-7-20(24)28/h2-3,6-11,14-15H,1,4-5,12-13H2,(H2,29,30)(H,31,35)/t15-/m0/s1
InChIKeyNYMXGINEAUXDEN-HNNXBMFYSA-N
XLogP4.26
TPSA106.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 54.26
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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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-pyrrolo[2,3-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-pyrrolo[2,3-d]pyridazin-4-one (CID 138628682) is 7-amino-1-[4-(2,6-difluorophenoxy)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-(2,6-difluorophenoxy)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-(2,6-difluorophenoxy)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(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-pyrrolo[2,3-d]pyridazin-4-one?
The InChIKey is NYMXGINEAUXDEN-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H23F2N5O3/c1-2-21(34)32-12-4-5-15(13-32)18-14-33(23-22(18)26(35)31-30-25(23)29)16-8-10-17(11-9-16)36-24-19(27)6-3-7-20(24)28/h2-3,6-11,14-15H,1,4-5,12-13H2,(H2,29,30)(H,31,35)/t15-/m0/s1.
What are the key properties of 7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one?
7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 491.50 g/mol, XLogP of 4.26, 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-(2,6-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 138628682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).