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

C22H18BrF2N5O2 — CID 46946150

IUPAC4-[7-amino-6-bromo-3-(5,6-difluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESNc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3cnc4ccc(F)c(F)c4c3)cnn12
InChIInChI=1S/C22H18BrF2N5O2/c23-17-19(10-1-3-11(4-2-10)22(31)32)29-21-14(9-28-30(21)20(17)26)12-7-13-16(27-8-12)6-5-15(24)18(13)25/h5-11H,1-4,26H2,(H,31,32)
InChIKeyADEBVSCKMOXLQY-UHFFFAOYSA-N
MW502.32 g/mol
LogP4.93
Rot. Bonds3

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

4-[7-amino-6-bromo-3-(5,6-difluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 46946150) has the molecular formula C22H18BrF2N5O2 and a molecular weight of 502.32 g/mol. Its IUPAC name is 4-[7-amino-6-bromo-3-(5,6-difluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-amino-6-bromo-3-(5,6-difluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
PubChem CID46946150
Molecular FormulaC22H18BrF2N5O2
Molecular Weight502.32 g/mol
Exact Mass501.06
IUPAC Name4-[7-amino-6-bromo-3-(5,6-difluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESNc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3cnc4ccc(F)c(F)c4c3)cnn12
InChIInChI=1S/C22H18BrF2N5O2/c23-17-19(10-1-3-11(4-2-10)22(31)32)29-21-14(9-28-30(21)20(17)26)12-7-13-16(27-8-12)6-5-15(24)18(13)25/h5-11H,1-4,26H2,(H,31,32)
InChIKeyADEBVSCKMOXLQY-UHFFFAOYSA-N
XLogP4.93
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.32
LogP ≤ 54.93
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-(5,6-difluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[7-amino-6-bromo-3-(5,6-difluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (CID 46946150) is 4-[7-amino-6-bromo-3-(5,6-difluoroquinolin-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-(5,6-difluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[7-amino-6-bromo-3-(5,6-difluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3cnc4ccc(F)c(F)c4c3)cnn12.
What is the InChIKey of 4-[7-amino-6-bromo-3-(5,6-difluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The InChIKey is ADEBVSCKMOXLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF2N5O2/c23-17-19(10-1-3-11(4-2-10)22(31)32)29-21-14(9-28-30(21)20(17)26)12-7-13-16(27-8-12)6-5-15(24)18(13)25/h5-11H,1-4,26H2,(H,31,32).
What are the key properties of 4-[7-amino-6-bromo-3-(5,6-difluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
4-[7-amino-6-bromo-3-(5,6-difluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 502.32 g/mol, XLogP of 4.93, 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-(5,6-difluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 46946150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).