2-chloro-4-[4-[(1-cyclooctylpyrazol-4-yl)amino]-3-methylsulfonylquinolin-6-yl]-6-fluorophenol

C27H28ClFN4O3S — CID 123403263

IUPAC2-chloro-4-[4-[(1-cyclooctylpyrazol-4-yl)amino]-3-methylsulfonylquinolin-6-yl]-6-fluorophenol
SMILESCS(=O)(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1cnn(C2CCCCCCC2)c1
InChIInChI=1S/C27H28ClFN4O3S/c1-37(35,36)25-15-30-24-10-9-17(18-12-22(28)27(34)23(29)13-18)11-21(24)26(25)32-19-14-31-33(16-19)20-7-5-3-2-4-6-8-20/h9-16,20,34H,2-8H2,1H3,(H,30,32)
InChIKeyFCXDVAGFAXHWFK-UHFFFAOYSA-N
MW543.06 g/mol
LogP7.03
Rot. Bonds5

About 2-chloro-4-[4-[(1-cyclooctylpyrazol-4-yl)amino]-3-methylsulfonylquinolin-6-yl]-6-fluorophenol

2-chloro-4-[4-[(1-cyclooctylpyrazol-4-yl)amino]-3-methylsulfonylquinolin-6-yl]-6-fluorophenol (PubChem CID 123403263) has the molecular formula C27H28ClFN4O3S and a molecular weight of 543.06 g/mol. Its IUPAC name is 2-chloro-4-[4-[(1-cyclooctylpyrazol-4-yl)amino]-3-methylsulfonylquinolin-6-yl]-6-fluorophenol.

Molecular Properties

Compound Name2-chloro-4-[4-[(1-cyclooctylpyrazol-4-yl)amino]-3-methylsulfonylquinolin-6-yl]-6-fluorophenol
PubChem CID123403263
Molecular FormulaC27H28ClFN4O3S
Molecular Weight543.06 g/mol
Exact Mass542.16
IUPAC Name2-chloro-4-[4-[(1-cyclooctylpyrazol-4-yl)amino]-3-methylsulfonylquinolin-6-yl]-6-fluorophenol
SMILESCS(=O)(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1cnn(C2CCCCCCC2)c1
InChIInChI=1S/C27H28ClFN4O3S/c1-37(35,36)25-15-30-24-10-9-17(18-12-22(28)27(34)23(29)13-18)11-21(24)26(25)32-19-14-31-33(16-19)20-7-5-3-2-4-6-8-20/h9-16,20,34H,2-8H2,1H3,(H,30,32)
InChIKeyFCXDVAGFAXHWFK-UHFFFAOYSA-N
XLogP7.03
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.06
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[(1-cyclooctylpyrazol-4-yl)amino]-3-methylsulfonylquinolin-6-yl]-6-fluorophenol?
The IUPAC name of 2-chloro-4-[4-[(1-cyclooctylpyrazol-4-yl)amino]-3-methylsulfonylquinolin-6-yl]-6-fluorophenol (CID 123403263) is 2-chloro-4-[4-[(1-cyclooctylpyrazol-4-yl)amino]-3-methylsulfonylquinolin-6-yl]-6-fluorophenol.
What is the SMILES notation for 2-chloro-4-[4-[(1-cyclooctylpyrazol-4-yl)amino]-3-methylsulfonylquinolin-6-yl]-6-fluorophenol?
The canonical SMILES for 2-chloro-4-[4-[(1-cyclooctylpyrazol-4-yl)amino]-3-methylsulfonylquinolin-6-yl]-6-fluorophenol is CS(=O)(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1cnn(C2CCCCCCC2)c1.
What is the InChIKey of 2-chloro-4-[4-[(1-cyclooctylpyrazol-4-yl)amino]-3-methylsulfonylquinolin-6-yl]-6-fluorophenol?
The InChIKey is FCXDVAGFAXHWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4O3S/c1-37(35,36)25-15-30-24-10-9-17(18-12-22(28)27(34)23(29)13-18)11-21(24)26(25)32-19-14-31-33(16-19)20-7-5-3-2-4-6-8-20/h9-16,20,34H,2-8H2,1H3,(H,30,32).
What are the key properties of 2-chloro-4-[4-[(1-cyclooctylpyrazol-4-yl)amino]-3-methylsulfonylquinolin-6-yl]-6-fluorophenol?
2-chloro-4-[4-[(1-cyclooctylpyrazol-4-yl)amino]-3-methylsulfonylquinolin-6-yl]-6-fluorophenol has a molecular weight of 543.06 g/mol, XLogP of 7.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[(1-cyclooctylpyrazol-4-yl)amino]-3-methylsulfonylquinolin-6-yl]-6-fluorophenol is sourced from PubChem (CID 123403263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).