8-[[4-fluoro-3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one

C23H24FN7O2 — CID 25122607

IUPAC8-[[4-fluoro-3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C23H24FN7O2/c24-18-4-3-15(13-19-21-16(2-1-5-27-21)22(32)29-28-19)12-17(18)23(33)31-10-8-30(9-11-31)20-14-25-6-7-26-20/h3-4,6-7,12,14,27H,1-2,5,8-11,13H2,(H,29,32)
InChIKeyYPTKEKWQKTUVGP-UHFFFAOYSA-N
MW449.49 g/mol
LogP1.61
Rot. Bonds4

About 8-[[4-fluoro-3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one

8-[[4-fluoro-3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (PubChem CID 25122607) has the molecular formula C23H24FN7O2 and a molecular weight of 449.49 g/mol. Its IUPAC name is 8-[[4-fluoro-3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one.

Molecular Properties

Compound Name8-[[4-fluoro-3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
PubChem CID25122607
Molecular FormulaC23H24FN7O2
Molecular Weight449.49 g/mol
Exact Mass449.20
IUPAC Name8-[[4-fluoro-3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C23H24FN7O2/c24-18-4-3-15(13-19-21-16(2-1-5-27-21)22(32)29-28-19)12-17(18)23(33)31-10-8-30(9-11-31)20-14-25-6-7-26-20/h3-4,6-7,12,14,27H,1-2,5,8-11,13H2,(H,29,32)
InChIKeyYPTKEKWQKTUVGP-UHFFFAOYSA-N
XLogP1.61
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-fluoro-3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one?
The IUPAC name of 8-[[4-fluoro-3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (CID 25122607) is 8-[[4-fluoro-3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one.
What is the SMILES notation for 8-[[4-fluoro-3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one?
The canonical SMILES for 8-[[4-fluoro-3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one is O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(c2cnccn2)CC1.
What is the InChIKey of 8-[[4-fluoro-3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one?
The InChIKey is YPTKEKWQKTUVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O2/c24-18-4-3-15(13-19-21-16(2-1-5-27-21)22(32)29-28-19)12-17(18)23(33)31-10-8-30(9-11-31)20-14-25-6-7-26-20/h3-4,6-7,12,14,27H,1-2,5,8-11,13H2,(H,29,32).
What are the key properties of 8-[[4-fluoro-3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one?
8-[[4-fluoro-3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one has a molecular weight of 449.49 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-fluoro-3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one is sourced from PubChem (CID 25122607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).