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

C22H17FN4O2 — CID 58662328

IUPAC4-[[2-cyclopropyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2cc(-c3ccccc3F)nc3cc(C4CC4)nn23)cc1
InChIInChI=1S/C22H17FN4O2/c23-17-4-2-1-3-16(17)19-12-20(24-15-9-7-14(8-10-15)22(28)29)27-21(25-19)11-18(26-27)13-5-6-13/h1-4,7-13,24H,5-6H2,(H,28,29)
InChIKeyBKKSOSOTTJXVSD-UHFFFAOYSA-N
MW388.40 g/mol
LogP4.85
Rot. Bonds5

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

4-[[2-cyclopropyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid (PubChem CID 58662328) has the molecular formula C22H17FN4O2 and a molecular weight of 388.40 g/mol. Its IUPAC name is 4-[[2-cyclopropyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-cyclopropyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid
PubChem CID58662328
Molecular FormulaC22H17FN4O2
Molecular Weight388.40 g/mol
Exact Mass388.13
IUPAC Name4-[[2-cyclopropyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2cc(-c3ccccc3F)nc3cc(C4CC4)nn23)cc1
InChIInChI=1S/C22H17FN4O2/c23-17-4-2-1-3-16(17)19-12-20(24-15-9-7-14(8-10-15)22(28)29)27-21(25-19)11-18(26-27)13-5-6-13/h1-4,7-13,24H,5-6H2,(H,28,29)
InChIKeyBKKSOSOTTJXVSD-UHFFFAOYSA-N
XLogP4.85
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyclopropyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-cyclopropyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid (CID 58662328) is 4-[[2-cyclopropyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-cyclopropyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-cyclopropyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2cc(-c3ccccc3F)nc3cc(C4CC4)nn23)cc1.
What is the InChIKey of 4-[[2-cyclopropyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid?
The InChIKey is BKKSOSOTTJXVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2/c23-17-4-2-1-3-16(17)19-12-20(24-15-9-7-14(8-10-15)22(28)29)27-21(25-19)11-18(26-27)13-5-6-13/h1-4,7-13,24H,5-6H2,(H,28,29).
What are the key properties of 4-[[2-cyclopropyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid?
4-[[2-cyclopropyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid has a molecular weight of 388.40 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyclopropyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid is sourced from PubChem (CID 58662328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).