N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide

C28H22ClFN4O4S — CID 19485123

IUPACN-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCOc1cc(NC(=O)Cn2nc(C)c3c(-c4ccc(F)cc4)ccnc32)cc(S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C28H22ClFN4O4S/c1-17-27-25(18-3-7-20(30)8-4-18)11-12-31-28(27)34(33-17)16-26(35)32-21-13-22(38-2)15-24(14-21)39(36,37)23-9-5-19(29)6-10-23/h3-15H,16H2,1-2H3,(H,32,35)
InChIKeyMYFCCGQKLJUJJK-UHFFFAOYSA-N
MW565.03 g/mol
LogP5.68
Rot. Bonds7

About N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide

N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide (PubChem CID 19485123) has the molecular formula C28H22ClFN4O4S and a molecular weight of 565.03 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
PubChem CID19485123
Molecular FormulaC28H22ClFN4O4S
Molecular Weight565.03 g/mol
Exact Mass564.10
IUPAC NameN-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCOc1cc(NC(=O)Cn2nc(C)c3c(-c4ccc(F)cc4)ccnc32)cc(S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C28H22ClFN4O4S/c1-17-27-25(18-3-7-20(30)8-4-18)11-12-31-28(27)34(33-17)16-26(35)32-21-13-22(38-2)15-24(14-21)39(36,37)23-9-5-19(29)6-10-23/h3-15H,16H2,1-2H3,(H,32,35)
InChIKeyMYFCCGQKLJUJJK-UHFFFAOYSA-N
XLogP5.68
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.03
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-(4-cyclopropyl-3-methylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19487420
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19505956
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516690
N-(4-acetamidophenyl)-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19505966
N-(2,6-dimethylphenyl)-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19484935
2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 19484964
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide
CID 19543847
N-(2,6-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19506001
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522306
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19505987
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19485061
2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 19485141

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
The IUPAC name of N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide (CID 19485123) is N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
The canonical SMILES for N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide is COc1cc(NC(=O)Cn2nc(C)c3c(-c4ccc(F)cc4)ccnc32)cc(S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
The InChIKey is MYFCCGQKLJUJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN4O4S/c1-17-27-25(18-3-7-20(30)8-4-18)11-12-31-28(27)34(33-17)16-26(35)32-21-13-22(38-2)15-24(14-21)39(36,37)23-9-5-19(29)6-10-23/h3-15H,16H2,1-2H3,(H,32,35).
What are the key properties of N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide has a molecular weight of 565.03 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide is sourced from PubChem (CID 19485123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).