(E)-3-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoate

C₅₁H₄₈F₈N₂O₆ — CID 159826890

About (E)-3-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoate

(E)-3-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoate (PubChem CID 159826890) has the molecular formula C₅₁H₄₈F₈N₂O₆ and a molecular weight of 936.94 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: (E)-3-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoate
• PubChem CID: 159826890
• Molecular Formula: C₅₁H₄₈F₈N₂O₆
• Molecular Weight: 936.94 g/mol
• Exact Mass: 936.34
• IUPAC Name: (E)-3-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cc(F)c([C@@H]2c3oc4cccc(F)c4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1.C[C@H]1Cc2c(oc3cccc(F)c23)[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
• InChI: InChI=1S/C26H25F4NO3.C25H23F4NO3/c1-14-10-16-22-17(27)6-5-7-20(22)34-25(16)24(31(14)13-26(2,3)30)23-18(28)11-15(12-19(23)29)8-9-21(32)33-4;1-13-9-15-21-16(26)5-4-6-19(21)33-24(15)23(30(13)12-25(2,3)29)22-17(27)10-14(11-18(22)28)7-8-20(31)32/h5-9,11-12,14,24H,10,13H2,1-4H3;4-8,10-11,13,23H,9,12H2,1-3H3,(H,31,32)/b9-8+;8-7+/t14-,24-;13-,23-/m10/s1
• InChIKey: NMYKZXOIOGPSKC-MTHHORCQSA-N
• XLogP: 12.15
• TPSA: 96.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.94
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoate?

The IUPAC name of (E)-3-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoate (CID 159826890) is (E)-3-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoate.

What is the SMILES notation for (E)-3-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoate?

The canonical SMILES for (E)-3-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoate is COC(=O)/C=C/c1cc(F)c([C@@H]2c3oc4cccc(F)c4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1.C[C@H]1Cc2c(oc3cccc(F)c23)[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.

What is the InChIKey of (E)-3-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoate?

The InChIKey is NMYKZXOIOGPSKC-MTHHORCQSA-N. The full InChI is InChI=1S/C26H25F4NO3.C25H23F4NO3/c1-14-10-16-22-17(27)6-5-7-20(22)34-25(16)24(31(14)13-26(2,3)30)23-18(28)11-15(12-19(23)29)8-9-21(32)33-4;1-13-9-15-21-16(26)5-4-6-19(21)33-24(15)23(30(13)12-25(2,3)29)22-17(27)10-14(11-18(22)28)7-8-20(31)32/h5-9,11-12,14,24H,10,13H2,1-4H3;4-8,10-11,13,23H,9,12H2,1-3H3,(H,31,32)/b9-8+;8-7+/t14-,24-;13-,23-/m10/s1.

What are the key properties of (E)-3-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoate?

(E)-3-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoate has a molecular weight of 936.94 g/mol, XLogP of 12.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 159826890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159826890 — identifiers, structure, computed properties (public domain)

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