2-[6-[2-[6,6-difluoro-7a-(3-imino-4,4-dimethylpentanimidoyl)-3,3a,5-trimethyl-1-oxo-3,4,5,7-tetrahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile

C32H36F2N4O2 — CID 123777389

IUPAC2-[6-[2-[6,6-difluoro-7a-(3-imino-4,4-dimethylpentanimidoyl)-3,3a,5-trimethyl-1-oxo-3,4,5,7-tetrahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
SMILES[H]/N=C(/C/C(=N\[H])C12CC(F)(F)C(C)C(C=Cc3ccc(-c4ccccc4C#N)cn3)C1(C)C(C)OC2=O)C(C)(C)C
InChIInChI=1S/C32H36F2N4O2/c1-19-25(14-13-23-12-11-22(17-38-23)24-10-8-7-9-21(24)16-35)30(6)20(2)40-28(39)31(30,18-32(19,33)34)27(37)15-26(36)29(3,4)5/h7-14,17,19-20,25,36-37H,15,18H2,1-6H3/b14-13?,36-26-,37-27+
InChIKeyWBWXXBIGYVHAOS-RIPRKFETSA-N
MW546.66 g/mol
LogP7.34
Rot. Bonds6

About 2-[6-[2-[6,6-difluoro-7a-(3-imino-4,4-dimethylpentanimidoyl)-3,3a,5-trimethyl-1-oxo-3,4,5,7-tetrahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile

2-[6-[2-[6,6-difluoro-7a-(3-imino-4,4-dimethylpentanimidoyl)-3,3a,5-trimethyl-1-oxo-3,4,5,7-tetrahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile (PubChem CID 123777389) has the molecular formula C32H36F2N4O2 and a molecular weight of 546.66 g/mol. Its IUPAC name is 2-[6-[2-[6,6-difluoro-7a-(3-imino-4,4-dimethylpentanimidoyl)-3,3a,5-trimethyl-1-oxo-3,4,5,7-tetrahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[6-[2-[6,6-difluoro-7a-(3-imino-4,4-dimethylpentanimidoyl)-3,3a,5-trimethyl-1-oxo-3,4,5,7-tetrahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
PubChem CID123777389
Molecular FormulaC32H36F2N4O2
Molecular Weight546.66 g/mol
Exact Mass546.28
IUPAC Name2-[6-[2-[6,6-difluoro-7a-(3-imino-4,4-dimethylpentanimidoyl)-3,3a,5-trimethyl-1-oxo-3,4,5,7-tetrahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
SMILES[H]/N=C(/C/C(=N\[H])C12CC(F)(F)C(C)C(C=Cc3ccc(-c4ccccc4C#N)cn3)C1(C)C(C)OC2=O)C(C)(C)C
InChIInChI=1S/C32H36F2N4O2/c1-19-25(14-13-23-12-11-22(17-38-23)24-10-8-7-9-21(24)16-35)30(6)20(2)40-28(39)31(30,18-32(19,33)34)27(37)15-26(36)29(3,4)5/h7-14,17,19-20,25,36-37H,15,18H2,1-6H3/b14-13?,36-26-,37-27+
InChIKeyWBWXXBIGYVHAOS-RIPRKFETSA-N
XLogP7.34
TPSA110.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.66
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[6,6-difluoro-7a-(3-imino-4,4-dimethylpentanimidoyl)-3,3a,5-trimethyl-1-oxo-3,4,5,7-tetrahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The IUPAC name of 2-[6-[2-[6,6-difluoro-7a-(3-imino-4,4-dimethylpentanimidoyl)-3,3a,5-trimethyl-1-oxo-3,4,5,7-tetrahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile (CID 123777389) is 2-[6-[2-[6,6-difluoro-7a-(3-imino-4,4-dimethylpentanimidoyl)-3,3a,5-trimethyl-1-oxo-3,4,5,7-tetrahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[6-[2-[6,6-difluoro-7a-(3-imino-4,4-dimethylpentanimidoyl)-3,3a,5-trimethyl-1-oxo-3,4,5,7-tetrahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[6-[2-[6,6-difluoro-7a-(3-imino-4,4-dimethylpentanimidoyl)-3,3a,5-trimethyl-1-oxo-3,4,5,7-tetrahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile is [H]/N=C(/C/C(=N\[H])C12CC(F)(F)C(C)C(C=Cc3ccc(-c4ccccc4C#N)cn3)C1(C)C(C)OC2=O)C(C)(C)C.
What is the InChIKey of 2-[6-[2-[6,6-difluoro-7a-(3-imino-4,4-dimethylpentanimidoyl)-3,3a,5-trimethyl-1-oxo-3,4,5,7-tetrahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The InChIKey is WBWXXBIGYVHAOS-RIPRKFETSA-N. The full InChI is InChI=1S/C32H36F2N4O2/c1-19-25(14-13-23-12-11-22(17-38-23)24-10-8-7-9-21(24)16-35)30(6)20(2)40-28(39)31(30,18-32(19,33)34)27(37)15-26(36)29(3,4)5/h7-14,17,19-20,25,36-37H,15,18H2,1-6H3/b14-13?,36-26-,37-27+.
What are the key properties of 2-[6-[2-[6,6-difluoro-7a-(3-imino-4,4-dimethylpentanimidoyl)-3,3a,5-trimethyl-1-oxo-3,4,5,7-tetrahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
2-[6-[2-[6,6-difluoro-7a-(3-imino-4,4-dimethylpentanimidoyl)-3,3a,5-trimethyl-1-oxo-3,4,5,7-tetrahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile has a molecular weight of 546.66 g/mol, XLogP of 7.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[6,6-difluoro-7a-(3-imino-4,4-dimethylpentanimidoyl)-3,3a,5-trimethyl-1-oxo-3,4,5,7-tetrahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 123777389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).