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

C28H25F2N5O2 — CID 121335746

IUPAC2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-7a-(pyrimidin-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
SMILESC[C@H]1OC(=O)[C@]2(Nc3cncnc3)CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@H]12
InChIInChI=1S/C28H25F2N5O2/c1-17-23(10-9-21-8-7-20(12-34-21)24-6-4-3-5-19(24)11-31)25-18(2)37-26(36)27(25,15-28(17,29)30)35-22-13-32-16-33-14-22/h3-10,12-14,16-18,23,25,35H,15H2,1-2H3/b10-9+/t17-,18+,23-,25-,27-/m0/s1
InChIKeyJBEBWMSJJJANQC-VFHGMRLFSA-N
MW501.54 g/mol
LogP5.13
Rot. Bonds5

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

2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-7a-(pyrimidin-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile (PubChem CID 121335746) has the molecular formula C28H25F2N5O2 and a molecular weight of 501.54 g/mol. Its IUPAC name is 2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-7a-(pyrimidin-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-7a-(pyrimidin-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
PubChem CID121335746
Molecular FormulaC28H25F2N5O2
Molecular Weight501.54 g/mol
Exact Mass501.20
IUPAC Name2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-7a-(pyrimidin-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
SMILESC[C@H]1OC(=O)[C@]2(Nc3cncnc3)CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@H]12
InChIInChI=1S/C28H25F2N5O2/c1-17-23(10-9-21-8-7-20(12-34-21)24-6-4-3-5-19(24)11-31)25-18(2)37-26(36)27(25,15-28(17,29)30)35-22-13-32-16-33-14-22/h3-10,12-14,16-18,23,25,35H,15H2,1-2H3/b10-9+/t17-,18+,23-,25-,27-/m0/s1
InChIKeyJBEBWMSJJJANQC-VFHGMRLFSA-N
XLogP5.13
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-7a-(pyrimidin-5-ylamino)-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,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-7a-(pyrimidin-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The IUPAC name of 2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-7a-(pyrimidin-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile (CID 121335746) is 2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-7a-(pyrimidin-5-ylamino)-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,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-7a-(pyrimidin-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-7a-(pyrimidin-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile is C[C@H]1OC(=O)[C@]2(Nc3cncnc3)CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@H]12.
What is the InChIKey of 2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-7a-(pyrimidin-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The InChIKey is JBEBWMSJJJANQC-VFHGMRLFSA-N. The full InChI is InChI=1S/C28H25F2N5O2/c1-17-23(10-9-21-8-7-20(12-34-21)24-6-4-3-5-19(24)11-31)25-18(2)37-26(36)27(25,15-28(17,29)30)35-22-13-32-16-33-14-22/h3-10,12-14,16-18,23,25,35H,15H2,1-2H3/b10-9+/t17-,18+,23-,25-,27-/m0/s1.
What are the key properties of 2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-7a-(pyrimidin-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-7a-(pyrimidin-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile has a molecular weight of 501.54 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-7a-(pyrimidin-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 121335746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).