2-[2-(5-chloro-2-methoxy-3-pyridinyl)phenyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one

C23H15ClF2N4O3 — CID 138598160

About 2-[2-(5-chloro-2-methoxy-3-pyridinyl)phenyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one

2-[2-(5-chloro-2-methoxy-3-pyridinyl)phenyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one (PubChem CID 138598160) has the molecular formula C23H15ClF2N4O3 and a molecular weight of 468.85 g/mol. Its IUPAC name is 2-[2-(5-chloro-2-methoxy-3-pyridinyl)phenyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[2-(5-chloro-2-methoxy-3-pyridinyl)phenyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
• PubChem CID: 138598160
• Molecular Formula: C23H15ClF2N4O3
• Molecular Weight: 468.85 g/mol
• Exact Mass: 468.08
• IUPAC Name: 2-[2-(5-chloro-2-methoxy-3-pyridinyl)phenyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
• SMILES: COc1ncc(Cl)cc1-c1ccccc1N1Cc2ccc(-c3nnc(C(F)F)o3)cc2C1=O
• InChI: InChI=1S/C23H15ClF2N4O3/c1-32-21-17(9-14(24)10-27-21)15-4-2-3-5-18(15)30-11-13-7-6-12(8-16(13)23(30)31)20-28-29-22(33-20)19(25)26/h2-10,19H,11H2,1H3
• InChIKey: FNLSWCSCYCSGMY-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 81.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.85
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2-methoxy-3-pyridinyl)phenyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one?

The IUPAC name of 2-[2-(5-chloro-2-methoxy-3-pyridinyl)phenyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one (CID 138598160) is 2-[2-(5-chloro-2-methoxy-3-pyridinyl)phenyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one.

What is the SMILES notation for 2-[2-(5-chloro-2-methoxy-3-pyridinyl)phenyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one?

The canonical SMILES for 2-[2-(5-chloro-2-methoxy-3-pyridinyl)phenyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one is COc1ncc(Cl)cc1-c1ccccc1N1Cc2ccc(-c3nnc(C(F)F)o3)cc2C1=O.

What is the InChIKey of 2-[2-(5-chloro-2-methoxy-3-pyridinyl)phenyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one?

The InChIKey is FNLSWCSCYCSGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF2N4O3/c1-32-21-17(9-14(24)10-27-21)15-4-2-3-5-18(15)30-11-13-7-6-12(8-16(13)23(30)31)20-28-29-22(33-20)19(25)26/h2-10,19H,11H2,1H3.

What are the key properties of 2-[2-(5-chloro-2-methoxy-3-pyridinyl)phenyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one?

2-[2-(5-chloro-2-methoxy-3-pyridinyl)phenyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one has a molecular weight of 468.85 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5-chloro-2-methoxy-3-pyridinyl)phenyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 138598160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).