4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid

C20H14BrFN4O2 — CID 21066316

IUPAC4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C20H14BrFN4O2/c21-15-11-24-26-18(23-10-12-5-7-13(8-6-12)20(27)28)9-17(25-19(15)26)14-3-1-2-4-16(14)22/h1-9,11,23H,10H2,(H,27,28)
InChIKeyCQQBZFYDTWMVOE-UHFFFAOYSA-N
MW441.26 g/mol
LogP4.61
Rot. Bonds5

About 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid

4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid (PubChem CID 21066316) has the molecular formula C20H14BrFN4O2 and a molecular weight of 441.26 g/mol. Its IUPAC name is 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid
PubChem CID21066316
Molecular FormulaC20H14BrFN4O2
Molecular Weight441.26 g/mol
Exact Mass440.03
IUPAC Name4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C20H14BrFN4O2/c21-15-11-24-26-18(23-10-12-5-7-13(8-6-12)20(27)28)9-17(25-19(15)26)14-3-1-2-4-16(14)22/h1-9,11,23H,10H2,(H,27,28)
InChIKeyCQQBZFYDTWMVOE-UHFFFAOYSA-N
XLogP4.61
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.26
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid (CID 21066316) is 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.
What is the InChIKey of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid?
The InChIKey is CQQBZFYDTWMVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrFN4O2/c21-15-11-24-26-18(23-10-12-5-7-13(8-6-12)20(27)28)9-17(25-19(15)26)14-3-1-2-4-16(14)22/h1-9,11,23H,10H2,(H,27,28).
What are the key properties of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid?
4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid has a molecular weight of 441.26 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 21066316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).