4-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid

C26H28FN5O6S — CID 56849321

IUPAC4-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid
SMILESCOCCOC1(C(=O)O)CCC(c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2S(C)(=O)=O)CC1
InChIInChI=1S/C26H28FN5O6S/c1-37-9-10-38-26(25(33)34)7-5-15(6-8-26)21-22(39(2,35)36)23(28)32-24(31-21)19(14-30-32)17-11-16-12-18(27)3-4-20(16)29-13-17/h3-4,11-15H,5-10,28H2,1-2H3,(H,33,34)
InChIKeyDQXQNCLDXUAATN-UHFFFAOYSA-N
MW557.60 g/mol
LogP3.21
Rot. Bonds8

About 4-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid

4-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid (PubChem CID 56849321) has the molecular formula C26H28FN5O6S and a molecular weight of 557.60 g/mol. Its IUPAC name is 4-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid
PubChem CID56849321
Molecular FormulaC26H28FN5O6S
Molecular Weight557.60 g/mol
Exact Mass557.17
IUPAC Name4-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid
SMILESCOCCOC1(C(=O)O)CCC(c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2S(C)(=O)=O)CC1
InChIInChI=1S/C26H28FN5O6S/c1-37-9-10-38-26(25(33)34)7-5-15(6-8-26)21-22(39(2,35)36)23(28)32-24(31-21)19(14-30-32)17-11-16-12-18(27)3-4-20(16)29-13-17/h3-4,11-15H,5-10,28H2,1-2H3,(H,33,34)
InChIKeyDQXQNCLDXUAATN-UHFFFAOYSA-N
XLogP3.21
TPSA159.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.60
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid (CID 56849321) is 4-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)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]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid is COCCOC1(C(=O)O)CCC(c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2S(C)(=O)=O)CC1.
What is the InChIKey of 4-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid?
The InChIKey is DQXQNCLDXUAATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O6S/c1-37-9-10-38-26(25(33)34)7-5-15(6-8-26)21-22(39(2,35)36)23(28)32-24(31-21)19(14-30-32)17-11-16-12-18(27)3-4-20(16)29-13-17/h3-4,11-15H,5-10,28H2,1-2H3,(H,33,34).
What are the key properties of 4-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid?
4-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid has a molecular weight of 557.60 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 56849321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).