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

C27H24F3N5O — CID 42635285

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

5-(1,1-difluoroethyl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine (PubChem CID 42635285) has the molecular formula C27H24F3N5O and a molecular weight of 491.52 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 5-(1,1-difluoroethyl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
• PubChem CID: 42635285
• Molecular Formula: C27H24F3N5O
• Molecular Weight: 491.52 g/mol
• Exact Mass: 491.19
• IUPAC Name: 5-(1,1-difluoroethyl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
• SMILES: COc1cc(-c2nnc3n([C@@H](C)c4ccc(F)cc4)cc(C(C)(F)F)cc2-3)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C27H24F3N5O/c1-16-13-34(15-31-16)23-10-7-19(11-24(23)36-4)25-22-12-20(27(3,29)30)14-35(26(22)33-32-25)17(2)18-5-8-21(28)9-6-18/h5-15,17H,1-4H3/t17-/m0/s1
• InChIKey: KETURNQMSWXLRO-KRWDZBQOSA-N
• XLogP: 6.41
• TPSA: 57.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.52
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine (CID 42635285) is 5-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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(C(C)(F)F)cc2-3)ccc1-n1cnc(C)c1.

What is the InChIKey of 5-(1,1-difluoroethyl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?

The InChIKey is KETURNQMSWXLRO-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H24F3N5O/c1-16-13-34(15-31-16)23-10-7-19(11-24(23)36-4)25-22-12-20(27(3,29)30)14-35(26(22)33-32-25)17(2)18-5-8-21(28)9-6-18/h5-15,17H,1-4H3/t17-/m0/s1.

What are the key properties of 5-(1,1-difluoroethyl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?

5-(1,1-difluoroethyl)-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 491.52 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,1-difluoroethyl)-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 42635285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).