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

C27H25ClFN5OS — CID 58110642

IUPAC5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfanylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
SMILESCOc1cc(-c2nnc3n(C(CCSC)c4ccc(F)cc4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H25ClFN5OS/c1-17-14-33(16-30-17)24-9-6-19(12-25(24)35-2)26-22-13-20(28)15-34(27(22)32-31-26)23(10-11-36-3)18-4-7-21(29)8-5-18/h4-9,12-16,23H,10-11H2,1-3H3
InChIKeyQGGKZKQYIGIURE-UHFFFAOYSA-N
MW522.05 g/mol
LogP6.69
Rot. Bonds8

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

5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfanylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine (PubChem CID 58110642) has the molecular formula C27H25ClFN5OS and a molecular weight of 522.05 g/mol. Its IUPAC name is 5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfanylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfanylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
PubChem CID58110642
Molecular FormulaC27H25ClFN5OS
Molecular Weight522.05 g/mol
Exact Mass521.15
IUPAC Name5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfanylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
SMILESCOc1cc(-c2nnc3n(C(CCSC)c4ccc(F)cc4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H25ClFN5OS/c1-17-14-33(16-30-17)24-9-6-19(12-25(24)35-2)26-22-13-20(28)15-34(27(22)32-31-26)23(10-11-36-3)18-4-7-21(29)8-5-18/h4-9,12-16,23H,10-11H2,1-3H3
InChIKeyQGGKZKQYIGIURE-UHFFFAOYSA-N
XLogP6.69
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.05
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfanylpropyl]-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-methylsulfanylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine (CID 58110642) is 5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfanylpropyl]-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-methylsulfanylpropyl]-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-methylsulfanylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine is COc1cc(-c2nnc3n(C(CCSC)c4ccc(F)cc4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1.
What is the InChIKey of 5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfanylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?
The InChIKey is QGGKZKQYIGIURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5OS/c1-17-14-33(16-30-17)24-9-6-19(12-25(24)35-2)26-22-13-20(28)15-34(27(22)32-31-26)23(10-11-36-3)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-methylsulfanylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?
5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfanylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine has a molecular weight of 522.05 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[1-(4-fluorophenyl)-3-methylsulfanylpropyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 58110642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).