7,7-difluoro-2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-one

C27H20F2N8O3 — CID 172865982

About 7,7-difluoro-2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-one

7,7-difluoro-2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 172865982) has the molecular formula C27H20F2N8O3 and a molecular weight of 542.51 g/mol. Its IUPAC name is 7,7-difluoro-2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 7,7-difluoro-2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 172865982
• Molecular Formula: C27H20F2N8O3
• Molecular Weight: 542.51 g/mol
• Exact Mass: 542.16
• IUPAC Name: 7,7-difluoro-2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: O=C1NC(F)(F)c2nc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nnc(-c5ccccn5)o4)cn3)ccc21
• InChI: InChI=1S/C27H20F2N8O3/c28-27(29)23-16(24(39)35-27)9-10-21(34-23)33-22-12-19(32-20(14-38)15-6-2-1-3-7-15)17(13-31-22)25-36-37-26(40-25)18-8-4-5-11-30-18/h1-13,20,38H,14H2,(H,35,39)(H2,31,32,33,34)/t20-/m1/s1
• InChIKey: ZZPZOQRKBCLWPB-HXUWFJFHSA-N
• XLogP: 4.27
• TPSA: 150.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.51
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,7-difluoro-2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 7,7-difluoro-2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-one (CID 172865982) is 7,7-difluoro-2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 7,7-difluoro-2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 7,7-difluoro-2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-one is O=C1NC(F)(F)c2nc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nnc(-c5ccccn5)o4)cn3)ccc21.

What is the InChIKey of 7,7-difluoro-2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-one?

The InChIKey is ZZPZOQRKBCLWPB-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H20F2N8O3/c28-27(29)23-16(24(39)35-27)9-10-21(34-23)33-22-12-19(32-20(14-38)15-6-2-1-3-7-15)17(13-31-22)25-36-37-26(40-25)18-8-4-5-11-30-18/h1-13,20,38H,14H2,(H,35,39)(H2,31,32,33,34)/t20-/m1/s1.

What are the key properties of 7,7-difluoro-2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-one?

7,7-difluoro-2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 542.51 g/mol, XLogP of 4.27, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-difluoro-2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 172865982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).