2-fluoro-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid

C26H20FN7O3 — CID 127026114

IUPAC2-fluoro-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid
SMILESCn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5ccc(C(=O)O)c(F)c5)ccc4=O)c3)nc2)cn1
InChIInChI=1S/C26H20FN7O3/c1-33-15-19(13-30-33)18-11-28-26(29-12-18)31-20-4-2-3-16(9-20)14-34-24(35)8-7-23(32-34)17-5-6-21(25(36)37)22(27)10-17/h2-13,15H,14H2,1H3,(H,36,37)(H,28,29,31)
InChIKeyHRQDDDJWAOLLID-UHFFFAOYSA-N
MW497.49 g/mol
LogP3.73
Rot. Bonds7

About 2-fluoro-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid

2-fluoro-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid (PubChem CID 127026114) has the molecular formula C26H20FN7O3 and a molecular weight of 497.49 g/mol. Its IUPAC name is 2-fluoro-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid
PubChem CID127026114
Molecular FormulaC26H20FN7O3
Molecular Weight497.49 g/mol
Exact Mass497.16
IUPAC Name2-fluoro-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid
SMILESCn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5ccc(C(=O)O)c(F)c5)ccc4=O)c3)nc2)cn1
InChIInChI=1S/C26H20FN7O3/c1-33-15-19(13-30-33)18-11-28-26(29-12-18)31-20-4-2-3-16(9-20)14-34-24(35)8-7-23(32-34)17-5-6-21(25(36)37)22(27)10-17/h2-13,15H,14H2,1H3,(H,36,37)(H,28,29,31)
InChIKeyHRQDDDJWAOLLID-UHFFFAOYSA-N
XLogP3.73
TPSA127.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid?
The IUPAC name of 2-fluoro-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid (CID 127026114) is 2-fluoro-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid is Cn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5ccc(C(=O)O)c(F)c5)ccc4=O)c3)nc2)cn1.
What is the InChIKey of 2-fluoro-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid?
The InChIKey is HRQDDDJWAOLLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN7O3/c1-33-15-19(13-30-33)18-11-28-26(29-12-18)31-20-4-2-3-16(9-20)14-34-24(35)8-7-23(32-34)17-5-6-21(25(36)37)22(27)10-17/h2-13,15H,14H2,1H3,(H,36,37)(H,28,29,31).
What are the key properties of 2-fluoro-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid?
2-fluoro-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid has a molecular weight of 497.49 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid is sourced from PubChem (CID 127026114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).