2-[4-[4-[7-amino-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]cyclohexyl]acetic acid

C26H25FN4O2 — CID 25123785

IUPAC2-[4-[4-[7-amino-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESNc1c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)cnc2cc(-c3ccc(F)cc3)nn12
InChIInChI=1S/C26H25FN4O2/c27-21-11-9-20(10-12-21)23-14-24-29-15-22(26(28)31(24)30-23)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-25(32)33/h5-12,14-17H,1-4,13,28H2,(H,32,33)
InChIKeyFOVGBLPGHPQZJX-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.53
Rot. Bonds5

About 2-[4-[4-[7-amino-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[7-amino-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 25123785) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-[4-[4-[7-amino-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[7-amino-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]cyclohexyl]acetic acid
PubChem CID25123785
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name2-[4-[4-[7-amino-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESNc1c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)cnc2cc(-c3ccc(F)cc3)nn12
InChIInChI=1S/C26H25FN4O2/c27-21-11-9-20(10-12-21)23-14-24-29-15-22(26(28)31(24)30-23)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-25(32)33/h5-12,14-17H,1-4,13,28H2,(H,32,33)
InChIKeyFOVGBLPGHPQZJX-UHFFFAOYSA-N
XLogP5.53
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[7-amino-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[7-amino-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]cyclohexyl]acetic acid (CID 25123785) is 2-[4-[4-[7-amino-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[7-amino-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[7-amino-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]cyclohexyl]acetic acid is Nc1c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)cnc2cc(-c3ccc(F)cc3)nn12.
What is the InChIKey of 2-[4-[4-[7-amino-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is FOVGBLPGHPQZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2/c27-21-11-9-20(10-12-21)23-14-24-29-15-22(26(28)31(24)30-23)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-25(32)33/h5-12,14-17H,1-4,13,28H2,(H,32,33).
What are the key properties of 2-[4-[4-[7-amino-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[7-amino-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 444.51 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[7-amino-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 25123785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).