5-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid

C28H24BrN5O3S — CID 90945302

IUPAC5-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid
SMILESCCc1c(Br)c(C2CCC(C(=O)O)N(C(=O)c3cccs3)C2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C28H24BrN5O3S/c1-2-21-24(29)25(17-9-10-22(28(36)37)33(15-17)27(35)23-8-5-11-38-23)32-26-19(14-31-34(21)26)18-12-16-6-3-4-7-20(16)30-13-18/h3-8,11-14,17,22H,2,9-10,15H2,1H3,(H,36,37)
InChIKeyJNDKKTQGUZLBCC-UHFFFAOYSA-N
MW590.50 g/mol
LogP5.80
Rot. Bonds5

About 5-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid

5-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid (PubChem CID 90945302) has the molecular formula C28H24BrN5O3S and a molecular weight of 590.50 g/mol. Its IUPAC name is 5-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid
PubChem CID90945302
Molecular FormulaC28H24BrN5O3S
Molecular Weight590.50 g/mol
Exact Mass589.08
IUPAC Name5-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid
SMILESCCc1c(Br)c(C2CCC(C(=O)O)N(C(=O)c3cccs3)C2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C28H24BrN5O3S/c1-2-21-24(29)25(17-9-10-22(28(36)37)33(15-17)27(35)23-8-5-11-38-23)32-26-19(14-31-34(21)26)18-12-16-6-3-4-7-20(16)30-13-18/h3-8,11-14,17,22H,2,9-10,15H2,1H3,(H,36,37)
InChIKeyJNDKKTQGUZLBCC-UHFFFAOYSA-N
XLogP5.80
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.50
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid?
The IUPAC name of 5-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid (CID 90945302) is 5-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 5-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid?
The canonical SMILES for 5-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid is CCc1c(Br)c(C2CCC(C(=O)O)N(C(=O)c3cccs3)C2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 5-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid?
The InChIKey is JNDKKTQGUZLBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrN5O3S/c1-2-21-24(29)25(17-9-10-22(28(36)37)33(15-17)27(35)23-8-5-11-38-23)32-26-19(14-31-34(21)26)18-12-16-6-3-4-7-20(16)30-13-18/h3-8,11-14,17,22H,2,9-10,15H2,1H3,(H,36,37).
What are the key properties of 5-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid?
5-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid has a molecular weight of 590.50 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 90945302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).