4-[7-amino-6-bromo-3-(5-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid

C22H19BrFN5O2 — CID 46946149

IUPAC4-[7-amino-6-bromo-3-(5-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESNc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3cnc4cccc(F)c4c3)cnn12
InChIInChI=1S/C22H19BrFN5O2/c23-18-19(11-4-6-12(7-5-11)22(30)31)28-21-15(10-27-29(21)20(18)25)13-8-14-16(24)2-1-3-17(14)26-9-13/h1-3,8-12H,4-7,25H2,(H,30,31)
InChIKeyLXGPPQXEKXYRCH-UHFFFAOYSA-N
MW484.33 g/mol
LogP4.79
Rot. Bonds3

About 4-[7-amino-6-bromo-3-(5-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid

4-[7-amino-6-bromo-3-(5-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 46946149) has the molecular formula C22H19BrFN5O2 and a molecular weight of 484.33 g/mol. Its IUPAC name is 4-[7-amino-6-bromo-3-(5-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-amino-6-bromo-3-(5-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
PubChem CID46946149
Molecular FormulaC22H19BrFN5O2
Molecular Weight484.33 g/mol
Exact Mass483.07
IUPAC Name4-[7-amino-6-bromo-3-(5-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESNc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3cnc4cccc(F)c4c3)cnn12
InChIInChI=1S/C22H19BrFN5O2/c23-18-19(11-4-6-12(7-5-11)22(30)31)28-21-15(10-27-29(21)20(18)25)13-8-14-16(24)2-1-3-17(14)26-9-13/h1-3,8-12H,4-7,25H2,(H,30,31)
InChIKeyLXGPPQXEKXYRCH-UHFFFAOYSA-N
XLogP4.79
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-6-bromo-3-(5-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[7-amino-6-bromo-3-(5-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (CID 46946149) is 4-[7-amino-6-bromo-3-(5-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[7-amino-6-bromo-3-(5-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[7-amino-6-bromo-3-(5-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3cnc4cccc(F)c4c3)cnn12.
What is the InChIKey of 4-[7-amino-6-bromo-3-(5-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The InChIKey is LXGPPQXEKXYRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFN5O2/c23-18-19(11-4-6-12(7-5-11)22(30)31)28-21-15(10-27-29(21)20(18)25)13-8-14-16(24)2-1-3-17(14)26-9-13/h1-3,8-12H,4-7,25H2,(H,30,31).
What are the key properties of 4-[7-amino-6-bromo-3-(5-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
4-[7-amino-6-bromo-3-(5-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 484.33 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-6-bromo-3-(5-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 46946149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).