6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-pyrazin-2-yloxyphenyl)methyl]amino]-3H-isoindol-1-one

C23H18F2N6O3 — CID 162511094

IUPAC6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-pyrazin-2-yloxyphenyl)methyl]amino]-3H-isoindol-1-one
SMILESCN(Cc1ccccc1Oc1cnccn1)N1Cc2ccc(-c3nnc(C(F)F)o3)cc2C1=O
InChIInChI=1S/C23H18F2N6O3/c1-30(12-16-4-2-3-5-18(16)33-19-11-26-8-9-27-19)31-13-15-7-6-14(10-17(15)23(31)32)21-28-29-22(34-21)20(24)25/h2-11,20H,12-13H2,1H3
InChIKeyLQZXNCPYCPHSQL-UHFFFAOYSA-N
MW464.43 g/mol
LogP4.26
Rot. Bonds7

About 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-pyrazin-2-yloxyphenyl)methyl]amino]-3H-isoindol-1-one

6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-pyrazin-2-yloxyphenyl)methyl]amino]-3H-isoindol-1-one (PubChem CID 162511094) has the molecular formula C23H18F2N6O3 and a molecular weight of 464.43 g/mol. Its IUPAC name is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-pyrazin-2-yloxyphenyl)methyl]amino]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-pyrazin-2-yloxyphenyl)methyl]amino]-3H-isoindol-1-one
PubChem CID162511094
Molecular FormulaC23H18F2N6O3
Molecular Weight464.43 g/mol
Exact Mass464.14
IUPAC Name6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-pyrazin-2-yloxyphenyl)methyl]amino]-3H-isoindol-1-one
SMILESCN(Cc1ccccc1Oc1cnccn1)N1Cc2ccc(-c3nnc(C(F)F)o3)cc2C1=O
InChIInChI=1S/C23H18F2N6O3/c1-30(12-16-4-2-3-5-18(16)33-19-11-26-8-9-27-19)31-13-15-7-6-14(10-17(15)23(31)32)21-28-29-22(34-21)20(24)25/h2-11,20H,12-13H2,1H3
InChIKeyLQZXNCPYCPHSQL-UHFFFAOYSA-N
XLogP4.26
TPSA97.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(3-pyrazin-2-ylphenyl)methyl]amino]-3H-isoindol-1-one
CID 162510985
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-3H-isoindol-1-one
CID 162511000
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]-3H-isoindol-1-one
CID 162511018
tert-butyl N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-N-methylcarbamate
CID 164717031
3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(4-fluorophenyl)methyl-methylamino]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 162511036
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2-propan-2-yloxy-4-pyridinyl)phenyl]-3H-isoindol-1-one
CID 138597886
2-[2-(5-chloro-2-methoxy-3-pyridinyl)phenyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
CID 138598160
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-methoxyphenyl)phenyl]-3H-isoindol-1-one
CID 138597760
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one
CID 162511091
2-(2-bromo-4-fluorophenyl)-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
CID 138597777
tert-butyl N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]carbamate
CID 154665032
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-[3-(difluoromethyl)phenyl]phenyl]-3H-isoindol-1-one
CID 137472358

Frequently Asked Questions

What is the IUPAC name of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-pyrazin-2-yloxyphenyl)methyl]amino]-3H-isoindol-1-one?
The IUPAC name of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-pyrazin-2-yloxyphenyl)methyl]amino]-3H-isoindol-1-one (CID 162511094) is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-pyrazin-2-yloxyphenyl)methyl]amino]-3H-isoindol-1-one.
What is the SMILES notation for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-pyrazin-2-yloxyphenyl)methyl]amino]-3H-isoindol-1-one?
The canonical SMILES for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-pyrazin-2-yloxyphenyl)methyl]amino]-3H-isoindol-1-one is CN(Cc1ccccc1Oc1cnccn1)N1Cc2ccc(-c3nnc(C(F)F)o3)cc2C1=O.
What is the InChIKey of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-pyrazin-2-yloxyphenyl)methyl]amino]-3H-isoindol-1-one?
The InChIKey is LQZXNCPYCPHSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N6O3/c1-30(12-16-4-2-3-5-18(16)33-19-11-26-8-9-27-19)31-13-15-7-6-14(10-17(15)23(31)32)21-28-29-22(34-21)20(24)25/h2-11,20H,12-13H2,1H3.
What are the key properties of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-pyrazin-2-yloxyphenyl)methyl]amino]-3H-isoindol-1-one?
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-pyrazin-2-yloxyphenyl)methyl]amino]-3H-isoindol-1-one has a molecular weight of 464.43 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-pyrazin-2-yloxyphenyl)methyl]amino]-3H-isoindol-1-one is sourced from PubChem (CID 162511094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).