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

C25H21ClFN5O — CID 42634228

IUPAC5-chloro-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
SMILESCOc1cc(-c2nnc3n([C@@H](C)c4ccc(F)cc4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H21ClFN5O/c1-15-12-31(14-28-15)22-9-6-18(10-23(22)33-3)24-21-11-19(26)13-32(25(21)30-29-24)16(2)17-4-7-20(27)8-5-17/h4-14,16H,1-3H3/t16-/m0/s1
InChIKeyOOJTUVGVKKZAQX-INIZCTEOSA-N
MW461.93 g/mol
LogP5.95
Rot. Bonds5

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

5-chloro-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine (PubChem CID 42634228) has the molecular formula C25H21ClFN5O and a molecular weight of 461.93 g/mol. Its IUPAC name is 5-chloro-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name5-chloro-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
PubChem CID42634228
Molecular FormulaC25H21ClFN5O
Molecular Weight461.93 g/mol
Exact Mass461.14
IUPAC Name5-chloro-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
SMILESCOc1cc(-c2nnc3n([C@@H](C)c4ccc(F)cc4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H21ClFN5O/c1-15-12-31(14-28-15)22-9-6-18(10-23(22)33-3)24-21-11-19(26)13-32(25(21)30-29-24)16(2)17-4-7-20(27)8-5-17/h4-14,16H,1-3H3/t16-/m0/s1
InChIKeyOOJTUVGVKKZAQX-INIZCTEOSA-N
XLogP5.95
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.93
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?
The IUPAC name of 5-chloro-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine (CID 42634228) is 5-chloro-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 5-chloro-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?
The canonical SMILES for 5-chloro-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine is COc1cc(-c2nnc3n([C@@H](C)c4ccc(F)cc4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1.
What is the InChIKey of 5-chloro-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?
The InChIKey is OOJTUVGVKKZAQX-INIZCTEOSA-N. The full InChI is InChI=1S/C25H21ClFN5O/c1-15-12-31(14-28-15)22-9-6-18(10-23(22)33-3)24-21-11-19(26)13-32(25(21)30-29-24)16(2)17-4-7-20(27)8-5-17/h4-14,16H,1-3H3/t16-/m0/s1.
What are the key properties of 5-chloro-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?
5-chloro-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine has a molecular weight of 461.93 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 42634228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).