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

C26H21FN6O — CID 42634394

IUPAC7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILESCOc1cc(-c2nnc3n([C@@H](C)c4ccc(F)cc4)cc(C#N)cc2-3)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H21FN6O/c1-16-13-32(15-29-16)23-9-6-20(11-24(23)34-3)25-22-10-18(12-28)14-33(26(22)31-30-25)17(2)19-4-7-21(27)8-5-19/h4-11,13-15,17H,1-3H3/t17-/m0/s1
InChIKeyIENXCPCISSSSDX-KRWDZBQOSA-N
MW452.49 g/mol
LogP5.17
Rot. Bonds5

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

7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine-5-carbonitrile (PubChem CID 42634394) has the molecular formula C26H21FN6O and a molecular weight of 452.49 g/mol. Its IUPAC name is 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine-5-carbonitrile
PubChem CID42634394
Molecular FormulaC26H21FN6O
Molecular Weight452.49 g/mol
Exact Mass452.18
IUPAC Name7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILESCOc1cc(-c2nnc3n([C@@H](C)c4ccc(F)cc4)cc(C#N)cc2-3)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H21FN6O/c1-16-13-32(15-29-16)23-9-6-20(11-24(23)34-3)25-22-10-18(12-28)14-33(26(22)31-30-25)17(2)19-4-7-21(27)8-5-19/h4-11,13-15,17H,1-3H3/t17-/m0/s1
InChIKeyIENXCPCISSSSDX-KRWDZBQOSA-N
XLogP5.17
TPSA81.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine-5-carbonitrile?
The IUPAC name of 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine-5-carbonitrile (CID 42634394) is 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine-5-carbonitrile is COc1cc(-c2nnc3n([C@@H](C)c4ccc(F)cc4)cc(C#N)cc2-3)ccc1-n1cnc(C)c1.
What is the InChIKey of 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine-5-carbonitrile?
The InChIKey is IENXCPCISSSSDX-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H21FN6O/c1-16-13-32(15-29-16)23-9-6-20(11-24(23)34-3)25-22-10-18(12-28)14-33(26(22)31-30-25)17(2)19-4-7-21(27)8-5-19/h4-11,13-15,17H,1-3H3/t17-/m0/s1.
What are the key properties of 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine-5-carbonitrile?
7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine-5-carbonitrile has a molecular weight of 452.49 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 42634394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).