2-[6-[(E)-2-[(3R,4R,7aS)-7a-(dimethylamino)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile

C26H27F2N3O2 — CID 127053998

IUPAC2-[6-[(E)-2-[(3R,4R,7aS)-7a-(dimethylamino)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
SMILESCC1OC(=O)[C@]2(N(C)C)CC(F)(F)C(C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)C12
InChIInChI=1S/C26H27F2N3O2/c1-16-21(23-17(2)33-24(32)25(23,31(3)4)15-26(16,27)28)12-11-20-10-9-19(14-30-20)22-8-6-5-7-18(22)13-29/h5-12,14,16-17,21,23H,15H2,1-4H3/b12-11+/t16?,17?,21-,23?,25-/m0/s1
InChIKeyDZKMMQNHLPUXDA-HBCIGFACSA-N
MW451.52 g/mol
LogP4.79
Rot. Bonds4

About 2-[6-[(E)-2-[(3R,4R,7aS)-7a-(dimethylamino)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile

2-[6-[(E)-2-[(3R,4R,7aS)-7a-(dimethylamino)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile (PubChem CID 127053998) has the molecular formula C26H27F2N3O2 and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-[6-[(E)-2-[(3R,4R,7aS)-7a-(dimethylamino)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[6-[(E)-2-[(3R,4R,7aS)-7a-(dimethylamino)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
PubChem CID127053998
Molecular FormulaC26H27F2N3O2
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name2-[6-[(E)-2-[(3R,4R,7aS)-7a-(dimethylamino)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
SMILESCC1OC(=O)[C@]2(N(C)C)CC(F)(F)C(C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)C12
InChIInChI=1S/C26H27F2N3O2/c1-16-21(23-17(2)33-24(32)25(23,31(3)4)15-26(16,27)28)12-11-20-10-9-19(14-30-20)22-8-6-5-7-18(22)13-29/h5-12,14,16-17,21,23H,15H2,1-4H3/b12-11+/t16?,17?,21-,23?,25-/m0/s1
InChIKeyDZKMMQNHLPUXDA-HBCIGFACSA-N
XLogP4.79
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[6-[(E)-2-[(3R,4R,7aS)-7a-(dimethylamino)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(E)-2-[(3R,4R,7aS)-7a-(dimethylamino)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The IUPAC name of 2-[6-[(E)-2-[(3R,4R,7aS)-7a-(dimethylamino)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile (CID 127053998) is 2-[6-[(E)-2-[(3R,4R,7aS)-7a-(dimethylamino)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[6-[(E)-2-[(3R,4R,7aS)-7a-(dimethylamino)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[6-[(E)-2-[(3R,4R,7aS)-7a-(dimethylamino)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile is CC1OC(=O)[C@]2(N(C)C)CC(F)(F)C(C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)C12.
What is the InChIKey of 2-[6-[(E)-2-[(3R,4R,7aS)-7a-(dimethylamino)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The InChIKey is DZKMMQNHLPUXDA-HBCIGFACSA-N. The full InChI is InChI=1S/C26H27F2N3O2/c1-16-21(23-17(2)33-24(32)25(23,31(3)4)15-26(16,27)28)12-11-20-10-9-19(14-30-20)22-8-6-5-7-18(22)13-29/h5-12,14,16-17,21,23H,15H2,1-4H3/b12-11+/t16?,17?,21-,23?,25-/m0/s1.
What are the key properties of 2-[6-[(E)-2-[(3R,4R,7aS)-7a-(dimethylamino)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
2-[6-[(E)-2-[(3R,4R,7aS)-7a-(dimethylamino)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile has a molecular weight of 451.52 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(E)-2-[(3R,4R,7aS)-7a-(dimethylamino)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 127053998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).