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

C50H40Cl2F6N10O3 — CID 172985809

IUPAC5-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
SMILESCOc1cc(-c2nnc3n([C@@H](C)c4cc(F)c(F)c(F)c4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1.COc1cc(/C(=N\N)c2cc(Cl)cn(C(C)c3cc(F)c(F)c(F)c3)c2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H21ClF3N5O2.C25H19ClF3N5O/c1-13-10-33(12-31-13)21-5-4-15(8-22(21)36-3)24(32-30)18-9-17(26)11-34(25(18)35)14(2)16-6-19(27)23(29)20(28)7-16;1-13-10-33(12-30-13)21-5-4-15(8-22(21)35-3)24-18-9-17(26)11-34(25(18)32-31-24)14(2)16-6-19(27)23(29)20(28)7-16/h4-12,14H,30H2,1-3H3;4-12,14H,1-3H3/b32-24+;/t;14-/m.0/s1
InChIKeyKBJMSSCHRRNCFT-PODRVBPDSA-N
MW1013.83 g/mol
LogP10.97
Rot. Bonds11

About 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

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 (PubChem CID 172985809) has the molecular formula C50H40Cl2F6N10O3 and a molecular weight of 1013.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID172985809
Molecular FormulaC50H40Cl2F6N10O3
Molecular Weight1013.83 g/mol
Exact Mass1012.26
IUPAC Name5-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
SMILESCOc1cc(-c2nnc3n([C@@H](C)c4cc(F)c(F)c(F)c4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1.COc1cc(/C(=N\N)c2cc(Cl)cn(C(C)c3cc(F)c(F)c(F)c3)c2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H21ClF3N5O2.C25H19ClF3N5O/c1-13-10-33(12-31-13)21-5-4-15(8-22(21)36-3)24(32-30)18-9-17(26)11-34(25(18)35)14(2)16-6-19(27)23(29)20(28)7-16;1-13-10-33(12-30-13)21-5-4-15(8-22(21)35-3)24-18-9-17(26)11-34(25(18)32-31-24)14(2)16-6-19(27)23(29)20(28)7-16/h4-12,14H,30H2,1-3H3;4-12,14H,1-3H3/b32-24+;/t;14-/m.0/s1
InChIKeyKBJMSSCHRRNCFT-PODRVBPDSA-N
XLogP10.97
TPSA145.19 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.83
LogP ≤ 510.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)propyl]pyrazolo[3,4-b]pyridine
CID 42633129
5-chloro-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
CID 42634228
5-chloro-7-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
CID 42635472
(S)-5-Chloro-3-(3-methoxy-4-(4-methyl-1H-imidazol-1-YL)phenyl)-7-(1-(3,4,5-trifluorophenyl)ethyl)-7H-pyrazolo[3,4-B]pyridine
CID 53249051
(2R)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethanol
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5-Chloro-7-[1-(4-fluorophenyl)ethenyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
CID 57393418
5-chloro-7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
CID 57395146
5-chloro-7-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
CID 57403889
3-Methoxy-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
CID 67500604
4-(4-chloro-2-fluorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-(2-methoxyphenyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 91826380
N-[4-[4-amino-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817306
N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817308

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2nnc3n([C@@H](C)c4cc(F)c(F)c(F)c4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1.COc1cc(/C(=N\N)c2cc(Cl)cn(C(C)c3cc(F)c(F)c(F)c3)c2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of 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?
The InChIKey is KBJMSSCHRRNCFT-PODRVBPDSA-N. The full InChI is InChI=1S/C25H21ClF3N5O2.C25H19ClF3N5O/c1-13-10-33(12-31-13)21-5-4-15(8-22(21)36-3)24(32-30)18-9-17(26)11-34(25(18)35)14(2)16-6-19(27)23(29)20(28)7-16;1-13-10-33(12-30-13)21-5-4-15(8-22(21)35-3)24-18-9-17(26)11-34(25(18)32-31-24)14(2)16-6-19(27)23(29)20(28)7-16/h4-12,14H,30H2,1-3H3;4-12,14H,1-3H3/b32-24+;/t;14-/m.0/s1.
What are the key properties of 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?
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 has a molecular weight of 1013.83 g/mol, XLogP of 10.97, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172985809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).