2-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]isoindole-1,3-dione

C24H19F2N5O4 — CID 138625958

About 2-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]isoindole-1,3-dione

2-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]isoindole-1,3-dione (PubChem CID 138625958) has the molecular formula C24H19F2N5O4 and a molecular weight of 479.44 g/mol. Its IUPAC name is 2-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]isoindole-1,3-dione
• PubChem CID: 138625958
• Molecular Formula: C24H19F2N5O4
• Molecular Weight: 479.44 g/mol
• Exact Mass: 479.14
• IUPAC Name: 2-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]isoindole-1,3-dione
• SMILES: O=C1c2cc(-c3nnc(C(F)F)o3)cnc2CN1[C@@H]1CCCC[C@H]1N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C24H19F2N5O4/c25-19(26)21-29-28-20(35-21)12-9-15-16(27-10-12)11-30(22(15)32)17-7-3-4-8-18(17)31-23(33)13-5-1-2-6-14(13)24(31)34/h1-2,5-6,9-10,17-19H,3-4,7-8,11H2/t17-,18-/m1/s1
• InChIKey: ICPGTOJHXIQWCH-QZTJIDSGSA-N
• XLogP: 3.63
• TPSA: 109.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.44
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]isoindole-1,3-dione?

The IUPAC name of 2-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]isoindole-1,3-dione (CID 138625958) is 2-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]isoindole-1,3-dione?

The canonical SMILES for 2-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]isoindole-1,3-dione is O=C1c2cc(-c3nnc(C(F)F)o3)cnc2CN1[C@@H]1CCCC[C@H]1N1C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]isoindole-1,3-dione?

The InChIKey is ICPGTOJHXIQWCH-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H19F2N5O4/c25-19(26)21-29-28-20(35-21)12-9-15-16(27-10-12)11-30(22(15)32)17-7-3-4-8-18(17)31-23(33)13-5-1-2-6-14(13)24(31)34/h1-2,5-6,9-10,17-19H,3-4,7-8,11H2/t17-,18-/m1/s1.

What are the key properties of 2-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]isoindole-1,3-dione?

2-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]isoindole-1,3-dione has a molecular weight of 479.44 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]isoindole-1,3-dione is sourced from PubChem (CID 138625958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).