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

C27H23F2N5O3 — CID 138628720

IUPAC7-amino-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one
SMILESCC#CC(=O)N1CCC[C@H](c2cn(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c23)C1
InChIInChI=1S/C27H23F2N5O3/c1-2-5-22(35)33-13-4-6-16(14-33)19-15-34(24-23(19)27(36)32-31-26(24)30)17-9-11-18(12-10-17)37-25-20(28)7-3-8-21(25)29/h3,7-12,15-16H,4,6,13-14H2,1H3,(H2,30,31)(H,32,36)/t16-/m0/s1
InChIKeyDKHVOGFJLLLFOH-INIZCTEOSA-N
MW503.51 g/mol
LogP4.10
Rot. Bonds4

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

7-amino-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 138628720) has the molecular formula C27H23F2N5O3 and a molecular weight of 503.51 g/mol. Its IUPAC name is 7-amino-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name7-amino-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one
PubChem CID138628720
Molecular FormulaC27H23F2N5O3
Molecular Weight503.51 g/mol
Exact Mass503.18
IUPAC Name7-amino-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one
SMILESCC#CC(=O)N1CCC[C@H](c2cn(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c23)C1
InChIInChI=1S/C27H23F2N5O3/c1-2-5-22(35)33-13-4-6-16(14-33)19-15-34(24-23(19)27(36)32-31-26(24)30)17-9-11-18(12-10-17)37-25-20(28)7-3-8-21(25)29/h3,7-12,15-16H,4,6,13-14H2,1H3,(H2,30,31)(H,32,36)/t16-/m0/s1
InChIKeyDKHVOGFJLLLFOH-INIZCTEOSA-N
XLogP4.10
TPSA106.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-amino-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one?
The IUPAC name of 7-amino-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one (CID 138628720) is 7-amino-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one.
What is the SMILES notation for 7-amino-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one?
The canonical SMILES for 7-amino-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one is CC#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-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one?
The InChIKey is DKHVOGFJLLLFOH-INIZCTEOSA-N. The full InChI is InChI=1S/C27H23F2N5O3/c1-2-5-22(35)33-13-4-6-16(14-33)19-15-34(24-23(19)27(36)32-31-26(24)30)17-9-11-18(12-10-17)37-25-20(28)7-3-8-21(25)29/h3,7-12,15-16H,4,6,13-14H2,1H3,(H2,30,31)(H,32,36)/t16-/m0/s1.
What are the key properties of 7-amino-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one?
7-amino-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 503.51 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-[(3R)-1-but-2-ynoylpiperidin-3-yl]-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 138628720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).