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

C23H22FN5O4S — CID 121419686

IUPAC4-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn2c1N
InChIInChI=1S/C23H22FN5O4S/c1-34(32,33)20-19(12-2-4-13(5-3-12)23(30)31)28-22-17(11-27-29(22)21(20)25)15-8-14-9-16(24)6-7-18(14)26-10-15/h6-13H,2-5,25H2,1H3,(H,30,31)
InChIKeyJYBFKVSNVYMQGA-UHFFFAOYSA-N
MW483.53 g/mol
LogP3.43
Rot. Bonds4

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

4-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 121419686) has the molecular formula C23H22FN5O4S and a molecular weight of 483.53 g/mol. Its IUPAC name is 4-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
PubChem CID121419686
Molecular FormulaC23H22FN5O4S
Molecular Weight483.53 g/mol
Exact Mass483.14
IUPAC Name4-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn2c1N
InChIInChI=1S/C23H22FN5O4S/c1-34(32,33)20-19(12-2-4-13(5-3-12)23(30)31)28-22-17(11-27-29(22)21(20)25)15-8-14-9-16(24)6-7-18(14)26-10-15/h6-13H,2-5,25H2,1H3,(H,30,31)
InChIKeyJYBFKVSNVYMQGA-UHFFFAOYSA-N
XLogP3.43
TPSA140.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (CID 121419686) is 4-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is CS(=O)(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn2c1N.
What is the InChIKey of 4-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The InChIKey is JYBFKVSNVYMQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O4S/c1-34(32,33)20-19(12-2-4-13(5-3-12)23(30)31)28-22-17(11-27-29(22)21(20)25)15-8-14-9-16(24)6-7-18(14)26-10-15/h6-13H,2-5,25H2,1H3,(H,30,31).
What are the key properties of 4-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
4-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 483.53 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 121419686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).