N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(methylsulfonimidoyl)quinolin-4-yl]oxyphenyl]acetamide

C25H26FN5O3S — CID 171645903

IUPACN-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(methylsulfonimidoyl)quinolin-4-yl]oxyphenyl]acetamide
SMILES[H]N=S(C)(=O)c1ccc2nccc(Oc3ccc(CC(=O)Nc4cnn(C(C)(C)C)c4)c(F)c3)c2c1
InChIInChI=1S/C25H26FN5O3S/c1-25(2,3)31-15-17(14-29-31)30-24(32)11-16-5-6-18(12-21(16)26)34-23-9-10-28-22-8-7-19(13-20(22)23)35(4,27)33/h5-10,12-15,27H,11H2,1-4H3,(H,30,32)
InChIKeyCIROOHMXBLUDJJ-UHFFFAOYSA-N
MW495.58 g/mol
LogP5.33
Rot. Bonds6

About N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(methylsulfonimidoyl)quinolin-4-yl]oxyphenyl]acetamide

N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(methylsulfonimidoyl)quinolin-4-yl]oxyphenyl]acetamide (PubChem CID 171645903) has the molecular formula C25H26FN5O3S and a molecular weight of 495.58 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(methylsulfonimidoyl)quinolin-4-yl]oxyphenyl]acetamide.

Molecular Properties

Compound NameN-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(methylsulfonimidoyl)quinolin-4-yl]oxyphenyl]acetamide
PubChem CID171645903
Molecular FormulaC25H26FN5O3S
Molecular Weight495.58 g/mol
Exact Mass495.17
IUPAC NameN-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(methylsulfonimidoyl)quinolin-4-yl]oxyphenyl]acetamide
SMILES[H]N=S(C)(=O)c1ccc2nccc(Oc3ccc(CC(=O)Nc4cnn(C(C)(C)C)c4)c(F)c3)c2c1
InChIInChI=1S/C25H26FN5O3S/c1-25(2,3)31-15-17(14-29-31)30-24(32)11-16-5-6-18(12-21(16)26)34-23-9-10-28-22-8-7-19(13-20(22)23)35(4,27)33/h5-10,12-15,27H,11H2,1-4H3,(H,30,32)
InChIKeyCIROOHMXBLUDJJ-UHFFFAOYSA-N
XLogP5.33
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-tert-butylpyrazol-4-yl)-2-[2,5-dimethyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]acetamide
CID 171646024
N-(1-tert-butylpyrazol-4-yl)-2-[5-chloro-4-(6-cyclopropylsulfonylquinolin-4-yl)oxy-2-fluorophenyl]acetamide
CID 171646247
N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(pyrimidin-2-ylmethylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide
CID 178032309
2-[4-(6-benzylsulfonylquinolin-4-yl)oxy-3-fluoro-5-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
CID 178032101
N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(difluoromethylsulfonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide
CID 178032102
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]quinoline-6-carboxylic acid
CID 174373726
N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylquinolin-4-yl]oxy-2-fluoro-5-methylphenyl]acetamide
CID 171645575
N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide
CID 171645964
2-[4-[6-[(3-amino-2-pyridinyl)sulfonimidoyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
CID 178032378
2-[4-[6-(benzenesulfonylmethyl)quinolin-4-yl]oxy-2-fluoro-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
CID 178032350
N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide
CID 178032268
2-[3-methyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]-N-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]acetamide
CID 178032432

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(methylsulfonimidoyl)quinolin-4-yl]oxyphenyl]acetamide?
The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(methylsulfonimidoyl)quinolin-4-yl]oxyphenyl]acetamide (CID 171645903) is N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(methylsulfonimidoyl)quinolin-4-yl]oxyphenyl]acetamide.
What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(methylsulfonimidoyl)quinolin-4-yl]oxyphenyl]acetamide?
The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(methylsulfonimidoyl)quinolin-4-yl]oxyphenyl]acetamide is [H]N=S(C)(=O)c1ccc2nccc(Oc3ccc(CC(=O)Nc4cnn(C(C)(C)C)c4)c(F)c3)c2c1.
What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(methylsulfonimidoyl)quinolin-4-yl]oxyphenyl]acetamide?
The InChIKey is CIROOHMXBLUDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3S/c1-25(2,3)31-15-17(14-29-31)30-24(32)11-16-5-6-18(12-21(16)26)34-23-9-10-28-22-8-7-19(13-20(22)23)35(4,27)33/h5-10,12-15,27H,11H2,1-4H3,(H,30,32).
What are the key properties of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(methylsulfonimidoyl)quinolin-4-yl]oxyphenyl]acetamide?
N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(methylsulfonimidoyl)quinolin-4-yl]oxyphenyl]acetamide has a molecular weight of 495.58 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(methylsulfonimidoyl)quinolin-4-yl]oxyphenyl]acetamide is sourced from PubChem (CID 171645903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).