1-[4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one

C21H21FN4O2 — CID 177023860

IUPAC1-[4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(F)C(c2[nH]c3nnc(-c4ccccc4O)cc3c2C)C1
InChIInChI=1S/C21H21FN4O2/c1-3-19(28)26-9-8-16(22)15(11-26)20-12(2)14-10-17(24-25-21(14)23-20)13-6-4-5-7-18(13)27/h3-7,10,15-16,27H,1,8-9,11H2,2H3,(H,23,25)
InChIKeyDAJIZCHKXOHEAL-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.48
Rot. Bonds3

About 1-[4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 177023860) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 1-[4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID177023860
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name1-[4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(F)C(c2[nH]c3nnc(-c4ccccc4O)cc3c2C)C1
InChIInChI=1S/C21H21FN4O2/c1-3-19(28)26-9-8-16(22)15(11-26)20-12(2)14-10-17(24-25-21(14)23-20)13-6-4-5-7-18(13)27/h3-7,10,15-16,27H,1,8-9,11H2,2H3,(H,23,25)
InChIKeyDAJIZCHKXOHEAL-UHFFFAOYSA-N
XLogP3.48
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.48
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-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one (CID 177023860) is 1-[4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(F)C(c2[nH]c3nnc(-c4ccccc4O)cc3c2C)C1.
What is the InChIKey of 1-[4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is DAJIZCHKXOHEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-3-19(28)26-9-8-16(22)15(11-26)20-12(2)14-10-17(24-25-21(14)23-20)13-6-4-5-7-18(13)27/h3-7,10,15-16,27H,1,8-9,11H2,2H3,(H,23,25).
What are the key properties of 1-[4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 380.42 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 177023860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).