2-[3-methyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]-N-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]acetamide

C26H25F3N4O4S — CID 178032432

IUPAC2-[3-methyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]-N-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]acetamide
SMILESCc1cc(CC(=O)Nc2cnn(C(C)(C)C(F)(F)F)c2)ccc1Oc1ccnc2ccc(S(C)(=O)=O)cc12
InChIInChI=1S/C26H25F3N4O4S/c1-16-11-17(12-24(34)32-18-14-31-33(15-18)25(2,3)26(27,28)29)5-8-22(16)37-23-9-10-30-21-7-6-19(13-20(21)23)38(4,35)36/h5-11,13-15H,12H2,1-4H3,(H,32,34)
InChIKeyASZYLPNTGNBWCK-UHFFFAOYSA-N
MW546.57 g/mol
LogP5.41
Rot. Bonds7

About 2-[3-methyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]-N-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]acetamide

2-[3-methyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]-N-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]acetamide (PubChem CID 178032432) has the molecular formula C26H25F3N4O4S and a molecular weight of 546.57 g/mol. Its IUPAC name is 2-[3-methyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]-N-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-methyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]-N-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]acetamide
PubChem CID178032432
Molecular FormulaC26H25F3N4O4S
Molecular Weight546.57 g/mol
Exact Mass546.15
IUPAC Name2-[3-methyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]-N-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]acetamide
SMILESCc1cc(CC(=O)Nc2cnn(C(C)(C)C(F)(F)F)c2)ccc1Oc1ccnc2ccc(S(C)(=O)=O)cc12
InChIInChI=1S/C26H25F3N4O4S/c1-16-11-17(12-24(34)32-18-14-31-33(15-18)25(2,3)26(27,28)29)5-8-22(16)37-23-9-10-30-21-7-6-19(13-20(21)23)38(4,35)36/h5-11,13-15H,12H2,1-4H3,(H,32,34)
InChIKeyASZYLPNTGNBWCK-UHFFFAOYSA-N
XLogP5.41
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(difluoromethylsulfonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide
CID 178032102
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-[3-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide
CID 178032377
2-[4-[6-[(3-amino-2-pyridinyl)sulfonimidoyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
CID 178032378
N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-(6-piperidin-4-ylsulfonylquinolin-4-yl)oxyphenyl]acetamide
CID 178094139
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinoline-6-sulfinic acid
CID 178032240
N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(3-fluoropiperidin-4-yl)sulfonylquinolin-4-yl]oxy-3-methylphenyl]acetamide
CID 178032366
N-(1-tert-butylpyrazol-4-yl)-2-[4-(6-cyclobutyloxyquinolin-4-yl)oxy-3-methylphenyl]acetamide
CID 171645441
2-[4-[6-[(R)-benzylsulfinyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
CID 178032355
1-[4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinolin-6-yl]cyclobutane-1-carboxamide
CID 171645405
2-[4-[6-(benzenesulfonylmethyl)quinolin-4-yl]oxy-2-fluoro-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
CID 178032350
CID 178032444
CID 178032444

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]-N-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]acetamide?
The IUPAC name of 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) is 2-[3-methyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]-N-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-methyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]-N-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]acetamide?
The canonical SMILES for 2-[3-methyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]-N-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]acetamide is Cc1cc(CC(=O)Nc2cnn(C(C)(C)C(F)(F)F)c2)ccc1Oc1ccnc2ccc(S(C)(=O)=O)cc12.
What is the InChIKey of 2-[3-methyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]-N-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]acetamide?
The InChIKey is ASZYLPNTGNBWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O4S/c1-16-11-17(12-24(34)32-18-14-31-33(15-18)25(2,3)26(27,28)29)5-8-22(16)37-23-9-10-30-21-7-6-19(13-20(21)23)38(4,35)36/h5-11,13-15H,12H2,1-4H3,(H,32,34).
What are the key properties of 2-[3-methyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]-N-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]acetamide?
2-[3-methyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]-N-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]acetamide has a molecular weight of 546.57 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]-N-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 178032432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).