6-tert-butylsulfonyl-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine

C20H19FN4O2S — CID 67469084

IUPAC6-tert-butylsulfonyl-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine
SMILESCC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1
InChIInChI=1S/C20H19FN4O2S/c1-20(2,3)28(26,27)13-5-7-16-14(11-13)17(8-9-22-16)23-19-15-10-12(21)4-6-18(15)24-25-19/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKeyXLOGLWKOHPIJLV-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.57
Rot. Bonds3

About 6-tert-butylsulfonyl-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine

6-tert-butylsulfonyl-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (PubChem CID 67469084) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is 6-tert-butylsulfonyl-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine.

Molecular Properties

Compound Name6-tert-butylsulfonyl-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine
PubChem CID67469084
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Name6-tert-butylsulfonyl-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine
SMILESCC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1
InChIInChI=1S/C20H19FN4O2S/c1-20(2,3)28(26,27)13-5-7-16-14(11-13)17(8-9-22-16)23-19-15-10-12(21)4-6-18(15)24-25-19/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKeyXLOGLWKOHPIJLV-UHFFFAOYSA-N
XLogP4.57
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butylsulfonyl-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine?
The IUPAC name of 6-tert-butylsulfonyl-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (CID 67469084) is 6-tert-butylsulfonyl-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine.
What is the SMILES notation for 6-tert-butylsulfonyl-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine?
The canonical SMILES for 6-tert-butylsulfonyl-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine is CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1.
What is the InChIKey of 6-tert-butylsulfonyl-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine?
The InChIKey is XLOGLWKOHPIJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c1-20(2,3)28(26,27)13-5-7-16-14(11-13)17(8-9-22-16)23-19-15-10-12(21)4-6-18(15)24-25-19/h4-11H,1-3H3,(H2,22,23,24,25).
What are the key properties of 6-tert-butylsulfonyl-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine?
6-tert-butylsulfonyl-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine has a molecular weight of 398.46 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylsulfonyl-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine is sourced from PubChem (CID 67469084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).