5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine

C27H25ClFN5O3S — CID 57396914

IUPAC5-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
InChIInChI=1S/C27H25ClFN5O3S/c1-17-14-33(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,10-11H2,1-3H3
InChIKeySASWPIJNMSYVDI-UHFFFAOYSA-N
MW554.05 g/mol
LogP5.37
Rot. Bonds8

About 5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine

5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine (PubChem CID 57396914) has the molecular formula C27H25ClFN5O3S and a molecular weight of 554.05 g/mol. Its IUPAC name is 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-7-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
PubChem CID57396914
Molecular FormulaC27H25ClFN5O3S
Molecular Weight554.05 g/mol
Exact Mass553.14
IUPAC Name5-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
InChIInChI=1S/C27H25ClFN5O3S/c1-17-14-33(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,10-11H2,1-3H3
InChIKeySASWPIJNMSYVDI-UHFFFAOYSA-N
XLogP5.37
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.05
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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-7-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine (CID 57396914) is 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-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-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.
What is the InChIKey of 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 SASWPIJNMSYVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O3S/c1-17-14-33(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,10-11H2,1-3H3.
What are the key properties of 5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?
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 554.05 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 57396914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).