2-[3-[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid

C22H17FN4O3 — CID 68747295

IUPAC2-[3-[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(-c2c(NC(=O)Cc3ccc(F)cc3)nn3cccnc23)c1
InChIInChI=1S/C22H17FN4O3/c23-17-7-5-14(6-8-17)12-18(28)25-21-20(22-24-9-2-10-27(22)26-21)16-4-1-3-15(11-16)13-19(29)30/h1-11H,12-13H2,(H,29,30)(H,25,26,28)
InChIKeyVIFSAZLFOWIRHJ-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.34
Rot. Bonds6

About 2-[3-[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid

2-[3-[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid (PubChem CID 68747295) has the molecular formula C22H17FN4O3 and a molecular weight of 404.40 g/mol. Its IUPAC name is 2-[3-[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid
PubChem CID68747295
Molecular FormulaC22H17FN4O3
Molecular Weight404.40 g/mol
Exact Mass404.13
IUPAC Name2-[3-[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(-c2c(NC(=O)Cc3ccc(F)cc3)nn3cccnc23)c1
InChIInChI=1S/C22H17FN4O3/c23-17-7-5-14(6-8-17)12-18(28)25-21-20(22-24-9-2-10-27(22)26-21)16-4-1-3-15(11-16)13-19(29)30/h1-11H,12-13H2,(H,29,30)(H,25,26,28)
InChIKeyVIFSAZLFOWIRHJ-UHFFFAOYSA-N
XLogP3.34
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid (CID 68747295) is 2-[3-[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid is O=C(O)Cc1cccc(-c2c(NC(=O)Cc3ccc(F)cc3)nn3cccnc23)c1.
What is the InChIKey of 2-[3-[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid?
The InChIKey is VIFSAZLFOWIRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3/c23-17-7-5-14(6-8-17)12-18(28)25-21-20(22-24-9-2-10-27(22)26-21)16-4-1-3-15(11-16)13-19(29)30/h1-11H,12-13H2,(H,29,30)(H,25,26,28).
What are the key properties of 2-[3-[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid?
2-[3-[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid has a molecular weight of 404.40 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid is sourced from PubChem (CID 68747295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).