1-[4,4-difluoro-2-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one

C20H18F2N4O2 — CID 177023260

IUPAC1-[4,4-difluoro-2-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(F)(F)CC1c1cc2cc(-c3ccccc3O)nnc2[nH]1
InChIInChI=1S/C20H18F2N4O2/c1-2-18(28)26-8-7-20(21,22)11-16(26)15-10-12-9-14(24-25-19(12)23-15)13-5-3-4-6-17(13)27/h2-6,9-10,16,27H,1,7-8,11H2,(H,23,25)
InChIKeyUGLHHPYONZSXIQ-UHFFFAOYSA-N
MW384.39 g/mol
LogP3.82
Rot. Bonds3

About 1-[4,4-difluoro-2-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one

1-[4,4-difluoro-2-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 177023260) has the molecular formula C20H18F2N4O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is 1-[4,4-difluoro-2-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4,4-difluoro-2-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID177023260
Molecular FormulaC20H18F2N4O2
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name1-[4,4-difluoro-2-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(F)(F)CC1c1cc2cc(-c3ccccc3O)nnc2[nH]1
InChIInChI=1S/C20H18F2N4O2/c1-2-18(28)26-8-7-20(21,22)11-16(26)15-10-12-9-14(24-25-19(12)23-15)13-5-3-4-6-17(13)27/h2-6,9-10,16,27H,1,7-8,11H2,(H,23,25)
InChIKeyUGLHHPYONZSXIQ-UHFFFAOYSA-N
XLogP3.82
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.82
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-[4,4-difluoro-2-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4,4-difluoro-2-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one (CID 177023260) is 1-[4,4-difluoro-2-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4,4-difluoro-2-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4,4-difluoro-2-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(F)(F)CC1c1cc2cc(-c3ccccc3O)nnc2[nH]1.
What is the InChIKey of 1-[4,4-difluoro-2-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is UGLHHPYONZSXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O2/c1-2-18(28)26-8-7-20(21,22)11-16(26)15-10-12-9-14(24-25-19(12)23-15)13-5-3-4-6-17(13)27/h2-6,9-10,16,27H,1,7-8,11H2,(H,23,25).
What are the key properties of 1-[4,4-difluoro-2-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4,4-difluoro-2-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 384.39 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-difluoro-2-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 177023260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).