3-[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]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]pyridin-5-yl]methanol

C53H47F2N11O3 — CID 159763157

About 3-[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]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]pyridin-5-yl]methanol

3-[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]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]pyridin-5-yl]methanol (PubChem CID 159763157) has the molecular formula C53H47F2N11O3 and a molecular weight of 924.03 g/mol. Its IUPAC name is 3-[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]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]pyridin-5-yl]methanol.

Molecular Properties

• Compound Name: 3-[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]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]pyridin-5-yl]methanol
• PubChem CID: 159763157
• Molecular Formula: C53H47F2N11O3
• Molecular Weight: 924.03 g/mol
• Exact Mass: 923.38
• IUPAC Name: 3-[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]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]pyridin-5-yl]methanol
• SMILES: COc1cc(-c2nnc3n([C@@H](C)c4ccc(F)cc4)cc(C#N)cc2-3)ccc1-n1cnc(C)c1C.COc1cc(-c2nnc3n([C@@H](C)c4ccc(F)cc4)cc(CO)cc2-3)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C27H23FN6O.C26H24FN5O2/c1-16-17(2)34(15-30-16)24-10-7-21(12-25(24)35-4)26-23-11-19(13-29)14-33(27(23)32-31-26)18(3)20-5-8-22(28)9-6-20;1-16-12-31(15-28-16)23-9-6-20(11-24(23)34-3)25-22-10-18(14-33)13-32(26(22)30-29-25)17(2)19-4-7-21(27)8-5-19/h5-12,14-15,18H,1-4H3;4-13,15,17,33H,14H2,1-3H3/t18-;17-/m00/s1
• InChIKey: NFDSGYSSAOEZBY-NRYUZRROSA-N
• XLogP: 10.27
• TPSA: 159.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.03
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]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]pyridin-5-yl]methanol?

The IUPAC name of 3-[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]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]pyridin-5-yl]methanol (CID 159763157) is 3-[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]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]pyridin-5-yl]methanol.

What is the SMILES notation for 3-[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]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]pyridin-5-yl]methanol?

The canonical SMILES for 3-[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]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]pyridin-5-yl]methanol is COc1cc(-c2nnc3n([C@@H](C)c4ccc(F)cc4)cc(C#N)cc2-3)ccc1-n1cnc(C)c1C.COc1cc(-c2nnc3n([C@@H](C)c4ccc(F)cc4)cc(CO)cc2-3)ccc1-n1cnc(C)c1.

What is the InChIKey of 3-[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]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]pyridin-5-yl]methanol?

The InChIKey is NFDSGYSSAOEZBY-NRYUZRROSA-N. The full InChI is InChI=1S/C27H23FN6O.C26H24FN5O2/c1-16-17(2)34(15-30-16)24-10-7-21(12-25(24)35-4)26-23-11-19(13-29)14-33(27(23)32-31-26)18(3)20-5-8-22(28)9-6-20;1-16-12-31(15-28-16)23-9-6-20(11-24(23)34-3)25-22-10-18(14-33)13-32(26(22)30-29-25)17(2)19-4-7-21(27)8-5-19/h5-12,14-15,18H,1-4H3;4-13,15,17,33H,14H2,1-3H3/t18-;17-/m00/s1.

What are the key properties of 3-[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]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]pyridin-5-yl]methanol?

3-[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]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]pyridin-5-yl]methanol has a molecular weight of 924.03 g/mol, XLogP of 10.27, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]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]pyridin-5-yl]methanol is sourced from PubChem (CID 159763157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).