5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine

C54H52Cl2F2N10O7S2 — CID 172960051

IUPAC5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
SMILESCOc1cc(-c2nnc3n(C(CCS(C)(=O)=O)c4ccc(F)cc4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1.COc1cc(/C(=N\N)c2cc(Cl)cn(C(CCS(C)(=O)=O)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H27ClFN5O4S.C27H25ClFN5O3S/c1-17-14-33(16-31-17)24-9-6-19(12-25(24)38-2)26(32-30)22-13-20(28)15-34(27(22)35)23(10-11-39(3,36)37)18-4-7-21(29)8-5-18;1-17-14-33(16-30-17)24-9-6-19(12-25(24)37-2)26-22-13-20(28)15-34(27(22)32-31-26)23(10-11-38(3,35)36)18-4-7-21(29)8-5-18/h4-9,12-16,23H,10-11,30H2,1-3H3;4-9,12-16,23H,10-11H2,1-3H3/b32-26+;
InChIKeyXCWBIMBOCJKJTJ-PDOPWPJASA-N
MW1126.11 g/mol
LogP9.25
Rot. Bonds17

About 5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine

5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine (PubChem CID 172960051) has the molecular formula C54H52Cl2F2N10O7S2 and a molecular weight of 1126.11 g/mol. Its IUPAC name is 5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
PubChem CID172960051
Molecular FormulaC54H52Cl2F2N10O7S2
Molecular Weight1126.11 g/mol
Exact Mass1124.28
IUPAC Name5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
SMILESCOc1cc(-c2nnc3n(C(CCS(C)(=O)=O)c4ccc(F)cc4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1.COc1cc(/C(=N\N)c2cc(Cl)cn(C(CCS(C)(=O)=O)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H27ClFN5O4S.C27H25ClFN5O3S/c1-17-14-33(16-31-17)24-9-6-19(12-25(24)38-2)26(32-30)22-13-20(28)15-34(27(22)35)23(10-11-39(3,36)37)18-4-7-21(29)8-5-18;1-17-14-33(16-30-17)24-9-6-19(12-25(24)37-2)26-22-13-20(28)15-34(27(22)32-31-26)23(10-11-38(3,35)36)18-4-7-21(29)8-5-18/h4-9,12-16,23H,10-11,30H2,1-3H3;4-9,12-16,23H,10-11H2,1-3H3/b32-26+;
InChIKeyXCWBIMBOCJKJTJ-PDOPWPJASA-N
XLogP9.25
TPSA213.47 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.11
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-Chloro-7-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
CID 57396914
5-Chloro-7-[1-(4-fluorophenyl)-3-methylsulfanylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
CID 58110642
5-chloro-7-[(1S)-1-(3,5-difluoro-4-methylphenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;5-chloro-7-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(4-methylphenyl)-3-methylsulfanylpropyl]pyrazolo[3,4-b]pyridine;3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-5-(1,1-difluoroethyl)-7-[1-(3,5-difluoro-4-methylphenyl)propyl]pyrazolo[3,4-b]pyridine;7-[1-(3,5-difluoro-4-methylphenyl)propyl]-5-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
CID 159876189
1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloro-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;[2-[3,5-bis(trifluoromethyl)phenyl]-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,3-dihydropyrazolo[3,4-b]pyridin-7-yl]ethoxy]-tert-butyl-dimethylsilane;7-[1-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-5-chloro-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one
CID 172923145
N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)-3-methoxyphenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 176625408
5-Chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(4-methylphenyl)-3-methylsulfonylpropyl]pyrazolo[3,4-b]pyridine
CID 89589602
3-[C-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]carbonohydrazonoyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]pyridin-2-one;3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine;1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]-5-[(4-methoxyphenyl)methoxymethyl]pyridin-2-one;7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine
CID 158093627
1-[1-(4-fluorophenyl)ethyl]-3-[C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;methane;phosphoryl trichloride
CID 158256105
7-[2-chloro-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;1-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;phosphoryl trichloride
CID 172940207
5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfinylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one
CID 172963890
5-chloro-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one;5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine
CID 172985809

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?
The IUPAC name of 5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine (CID 172960051) is 5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?
The canonical SMILES for 5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine is COc1cc(-c2nnc3n(C(CCS(C)(=O)=O)c4ccc(F)cc4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1.COc1cc(/C(=N\N)c2cc(Cl)cn(C(CCS(C)(=O)=O)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of 5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?
The InChIKey is XCWBIMBOCJKJTJ-PDOPWPJASA-N. The full InChI is InChI=1S/C27H27ClFN5O4S.C27H25ClFN5O3S/c1-17-14-33(16-31-17)24-9-6-19(12-25(24)38-2)26(32-30)22-13-20(28)15-34(27(22)35)23(10-11-39(3,36)37)18-4-7-21(29)8-5-18;1-17-14-33(16-30-17)24-9-6-19(12-25(24)37-2)26-22-13-20(28)15-34(27(22)32-31-26)23(10-11-38(3,35)36)18-4-7-21(29)8-5-18/h4-9,12-16,23H,10-11,30H2,1-3H3;4-9,12-16,23H,10-11H2,1-3H3/b32-26+;.
What are the key properties of 5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?
5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine has a molecular weight of 1126.11 g/mol, XLogP of 9.25, 17 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 172960051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).