2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid

C15H14FN3O3 — CID 25122247

IUPAC2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIInChI=1S/C15H14FN3O3/c16-11-4-3-8(6-10(11)15(21)22)7-12-13-9(2-1-5-17-13)14(20)19-18-12/h3-4,6,17H,1-2,5,7H2,(H,19,20)(H,21,22)
InChIKeyHFOGOXUKJMPGIU-UHFFFAOYSA-N
MW303.29 g/mol
LogP1.56
Rot. Bonds3

About 2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid

2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid (PubChem CID 25122247) has the molecular formula C15H14FN3O3 and a molecular weight of 303.29 g/mol. Its IUPAC name is 2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid
PubChem CID25122247
Molecular FormulaC15H14FN3O3
Molecular Weight303.29 g/mol
Exact Mass303.10
IUPAC Name2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIInChI=1S/C15H14FN3O3/c16-11-4-3-8(6-10(11)15(21)22)7-12-13-9(2-1-5-17-13)14(20)19-18-12/h3-4,6,17H,1-2,5,7H2,(H,19,20)(H,21,22)
InChIKeyHFOGOXUKJMPGIU-UHFFFAOYSA-N
XLogP1.56
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid (CID 25122247) is 2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid is O=C(O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F.
What is the InChIKey of 2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid?
The InChIKey is HFOGOXUKJMPGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O3/c16-11-4-3-8(6-10(11)15(21)22)7-12-13-9(2-1-5-17-13)14(20)19-18-12/h3-4,6,17H,1-2,5,7H2,(H,19,20)(H,21,22).
What are the key properties of 2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid?
2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid has a molecular weight of 303.29 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid is sourced from PubChem (CID 25122247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).