1-[3-[1-[3-(3,5-difluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]propyl]-3-methylazetidin-1-yl]prop-2-en-1-one

C23H24F2N4O2 — CID 177023312

IUPAC1-[3-[1-[3-(3,5-difluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]propyl]-3-methylazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C)(C(CC)c2[nH]c3nnc(-c4cc(F)cc(F)c4O)cc3c2C)C1
InChIInChI=1S/C23H24F2N4O2/c1-5-16(23(4)10-29(11-23)19(30)6-2)20-12(3)14-9-18(27-28-22(14)26-20)15-7-13(24)8-17(25)21(15)31/h6-9,16,31H,2,5,10-11H2,1,3-4H3,(H,26,28)
InChIKeyVRHLZQUWKSAYEA-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.45
Rot. Bonds5

About 1-[3-[1-[3-(3,5-difluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]propyl]-3-methylazetidin-1-yl]prop-2-en-1-one

1-[3-[1-[3-(3,5-difluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]propyl]-3-methylazetidin-1-yl]prop-2-en-1-one (PubChem CID 177023312) has the molecular formula C23H24F2N4O2 and a molecular weight of 426.47 g/mol. Its IUPAC name is 1-[3-[1-[3-(3,5-difluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]propyl]-3-methylazetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[1-[3-(3,5-difluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]propyl]-3-methylazetidin-1-yl]prop-2-en-1-one
PubChem CID177023312
Molecular FormulaC23H24F2N4O2
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name1-[3-[1-[3-(3,5-difluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]propyl]-3-methylazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C)(C(CC)c2[nH]c3nnc(-c4cc(F)cc(F)c4O)cc3c2C)C1
InChIInChI=1S/C23H24F2N4O2/c1-5-16(23(4)10-29(11-23)19(30)6-2)20-12(3)14-9-18(27-28-22(14)26-20)15-7-13(24)8-17(25)21(15)31/h6-9,16,31H,2,5,10-11H2,1,3-4H3,(H,26,28)
InChIKeyVRHLZQUWKSAYEA-UHFFFAOYSA-N
XLogP4.45
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[3-[1-[3-(3,5-difluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]propyl]-3-methylazetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[1-[3-(3,5-difluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]propyl]-3-methylazetidin-1-yl]prop-2-en-1-one (CID 177023312) is 1-[3-[1-[3-(3,5-difluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]propyl]-3-methylazetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[1-[3-(3,5-difluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]propyl]-3-methylazetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[1-[3-(3,5-difluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]propyl]-3-methylazetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(C)(C(CC)c2[nH]c3nnc(-c4cc(F)cc(F)c4O)cc3c2C)C1.
What is the InChIKey of 1-[3-[1-[3-(3,5-difluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]propyl]-3-methylazetidin-1-yl]prop-2-en-1-one?
The InChIKey is VRHLZQUWKSAYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O2/c1-5-16(23(4)10-29(11-23)19(30)6-2)20-12(3)14-9-18(27-28-22(14)26-20)15-7-13(24)8-17(25)21(15)31/h6-9,16,31H,2,5,10-11H2,1,3-4H3,(H,26,28).
What are the key properties of 1-[3-[1-[3-(3,5-difluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]propyl]-3-methylazetidin-1-yl]prop-2-en-1-one?
1-[3-[1-[3-(3,5-difluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]propyl]-3-methylazetidin-1-yl]prop-2-en-1-one has a molecular weight of 426.47 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[3-(3,5-difluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]propyl]-3-methylazetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 177023312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).