(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-(1,3-thiazol-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one

C27H27F2N3O2S — CID 121335535

IUPAC(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-(1,3-thiazol-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
SMILESCc1ccccc1-c1ccc(/C=C/[C@@H]2[C@@H]3[C@@H](C)OC(=O)[C@]3(Nc3cncs3)CC(F)(F)[C@H]2C)nc1
InChIInChI=1S/C27H27F2N3O2S/c1-16-6-4-5-7-21(16)19-8-9-20(31-12-19)10-11-22-17(2)27(28,29)14-26(32-23-13-30-15-35-23)24(22)18(3)34-25(26)33/h4-13,15,17-18,22,24,32H,14H2,1-3H3/b11-10+/t17-,18+,22-,24-,26-/m0/s1
InChIKeyHDNIFPYIPCADPU-WNSJXKGJSA-N
MW495.60 g/mol
LogP6.23
Rot. Bonds5

About (3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-(1,3-thiazol-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one

(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-(1,3-thiazol-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 121335535) has the molecular formula C27H27F2N3O2S and a molecular weight of 495.60 g/mol. Its IUPAC name is (3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-(1,3-thiazol-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-(1,3-thiazol-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
PubChem CID121335535
Molecular FormulaC27H27F2N3O2S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-(1,3-thiazol-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
SMILESCc1ccccc1-c1ccc(/C=C/[C@@H]2[C@@H]3[C@@H](C)OC(=O)[C@]3(Nc3cncs3)CC(F)(F)[C@H]2C)nc1
InChIInChI=1S/C27H27F2N3O2S/c1-16-6-4-5-7-21(16)19-8-9-20(31-12-19)10-11-22-17(2)27(28,29)14-26(32-23-13-30-15-35-23)24(22)18(3)34-25(26)33/h4-13,15,17-18,22,24,32H,14H2,1-3H3/b11-10+/t17-,18+,22-,24-,26-/m0/s1
InChIKeyHDNIFPYIPCADPU-WNSJXKGJSA-N
XLogP6.23
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-(1,3-thiazol-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one with MolForge

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Related Compounds

1-[(1R,3aS,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-3-cyclobutylurea
CID 121335529
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
(3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-7a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
CID 121335514
N-[(1R,3aS,6S,7R,7aS)-7-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-4-fluorobenzamide
CID 121335759
2-[6-[(E)-2-[(3R,4R,7aS)-6,6-difluoro-3,5-dimethyl-7a-(1,3-oxazol-4-ylmethylamino)-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 127053974
(1R,3aR,6S,7R,7aS)-N'-acetyl-7-[2-[5-(2-cyano-3-methylphenyl)-2-pyridinyl]ethenyl]-5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbohydrazide
CID 154056566
2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-7a-(2,3-dihydrotetrazol-1-yl)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 130351697
2-[6-[2-[(3R,3aS,4R,5S,7aR)-7a-(3-tert-butyl-1H-pyrazol-5-yl)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 154056578
methyl (1R,3aR,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate
CID 121475775
2-[6-[2-[(3R,3aS,4S,5R,6S,7aS)-7a-amino-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 90947218
(1R,4R,5S,6R,7S)-8-fluoro-6-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4,7-dimethyl-3-oxa-9-azatricyclo[6.3.1.01,5]dodecane-2,10-dione
CID 130206715
(3R,3aR,4S,5S,7aS)-4-[2-(5-bromo-2-pyridinyl)ethenyl]-6,6-difluoro-3,5-dimethyl-7a-methylsulfonyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
CID 123846235

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-(1,3-thiazol-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-(1,3-thiazol-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one (CID 121335535) is (3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-(1,3-thiazol-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-(1,3-thiazol-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-(1,3-thiazol-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one is Cc1ccccc1-c1ccc(/C=C/[C@@H]2[C@@H]3[C@@H](C)OC(=O)[C@]3(Nc3cncs3)CC(F)(F)[C@H]2C)nc1.
What is the InChIKey of (3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-(1,3-thiazol-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is HDNIFPYIPCADPU-WNSJXKGJSA-N. The full InChI is InChI=1S/C27H27F2N3O2S/c1-16-6-4-5-7-21(16)19-8-9-20(31-12-19)10-11-22-17(2)27(28,29)14-26(32-23-13-30-15-35-23)24(22)18(3)34-25(26)33/h4-13,15,17-18,22,24,32H,14H2,1-3H3/b11-10+/t17-,18+,22-,24-,26-/m0/s1.
What are the key properties of (3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-(1,3-thiazol-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-(1,3-thiazol-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 495.60 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-(1,3-thiazol-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 121335535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).