N-(1-tert-butylpyrazol-4-yl)-2-[2,5-dimethyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]acetamide

C27H30N4O4S — CID 171646024

IUPACN-(1-tert-butylpyrazol-4-yl)-2-[2,5-dimethyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]acetamide
SMILESCc1cc(Oc2ccnc3ccc(S(C)(=O)=O)cc23)c(C)cc1CC(=O)Nc1cnn(C(C)(C)C)c1
InChIInChI=1S/C27H30N4O4S/c1-17-12-25(35-24-9-10-28-23-8-7-21(14-22(23)24)36(6,33)34)18(2)11-19(17)13-26(32)30-20-15-29-31(16-20)27(3,4)5/h7-12,14-16H,13H2,1-6H3,(H,30,32)
InChIKeyWTQLOGLYPGJOTG-UHFFFAOYSA-N
MW506.63 g/mol
LogP5.18
Rot. Bonds6

About N-(1-tert-butylpyrazol-4-yl)-2-[2,5-dimethyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]acetamide

N-(1-tert-butylpyrazol-4-yl)-2-[2,5-dimethyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]acetamide (PubChem CID 171646024) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[2,5-dimethyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]acetamide.

Molecular Properties

Compound NameN-(1-tert-butylpyrazol-4-yl)-2-[2,5-dimethyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]acetamide
PubChem CID171646024
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC NameN-(1-tert-butylpyrazol-4-yl)-2-[2,5-dimethyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]acetamide
SMILESCc1cc(Oc2ccnc3ccc(S(C)(=O)=O)cc23)c(C)cc1CC(=O)Nc1cnn(C(C)(C)C)c1
InChIInChI=1S/C27H30N4O4S/c1-17-12-25(35-24-9-10-28-23-8-7-21(14-22(23)24)36(6,33)34)18(2)11-19(17)13-26(32)30-20-15-29-31(16-20)27(3,4)5/h7-12,14-16H,13H2,1-6H3,(H,30,32)
InChIKeyWTQLOGLYPGJOTG-UHFFFAOYSA-N
XLogP5.18
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-[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-4-[6-(methylsulfonimidoyl)quinolin-4-yl]oxyphenyl]acetamide
CID 171645903
N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-(6-piperidin-4-ylsulfonylquinolin-4-yl)oxyphenyl]acetamide
CID 178094139
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-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide
CID 171645964
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-[5-chloro-4-(6-cyclopropylsulfonylquinolin-4-yl)oxy-2-fluorophenyl]acetamide
CID 171646247
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methylquinoline-6-carboxamide
CID 174367060
N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(3-fluoropiperidin-4-yl)sulfonylquinolin-4-yl]oxy-3-methylphenyl]acetamide
CID 178032366

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[2,5-dimethyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]acetamide?
The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[2,5-dimethyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]acetamide (CID 171646024) is N-(1-tert-butylpyrazol-4-yl)-2-[2,5-dimethyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]acetamide.
What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-2-[2,5-dimethyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]acetamide?
The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[2,5-dimethyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]acetamide is Cc1cc(Oc2ccnc3ccc(S(C)(=O)=O)cc23)c(C)cc1CC(=O)Nc1cnn(C(C)(C)C)c1.
What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-2-[2,5-dimethyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]acetamide?
The InChIKey is WTQLOGLYPGJOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-17-12-25(35-24-9-10-28-23-8-7-21(14-22(23)24)36(6,33)34)18(2)11-19(17)13-26(32)30-20-15-29-31(16-20)27(3,4)5/h7-12,14-16H,13H2,1-6H3,(H,30,32).
What are the key properties of N-(1-tert-butylpyrazol-4-yl)-2-[2,5-dimethyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]acetamide?
N-(1-tert-butylpyrazol-4-yl)-2-[2,5-dimethyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]acetamide has a molecular weight of 506.63 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylpyrazol-4-yl)-2-[2,5-dimethyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]acetamide is sourced from PubChem (CID 171646024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).