(E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid

C94H88F9N7O7 — CID 159437855

About (E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid

(E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid (PubChem CID 159437855) has the molecular formula C94H88F9N7O7 and a molecular weight of 1598.76 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
• PubChem CID: 159437855
• Molecular Formula: C94H88F9N7O7
• Molecular Weight: 1598.76 g/mol
• Exact Mass: 1597.66
• IUPAC Name: (E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
• SMILES: CCn1cc(-c2ccc3oc4c(c3c2)C[C@@H](C)N(CC(C)(C)F)[C@@H]4c2c(F)cc(/C=C/C(=O)O)cc2F)cn1.C[C@@H]1Cc2cc(-c3ccc4cnccc4c3)ccc2[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.C[C@H]1Cc2cc(-c3ccc4cnccc4c3)ccc2[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
• InChI: InChI=1S/2C32H29F3N2O2.C30H30F3N3O3/c2*1-19-12-25-16-22(21-5-6-24-17-36-11-10-23(24)15-21)7-8-26(25)31(37(19)18-32(2,3)35)30-27(33)13-20(14-28(30)34)4-9-29(38)39;1-5-35-15-20(14-34-35)19-7-8-25-21(13-19)22-10-17(2)36(16-30(3,4)33)28(29(22)39-25)27-23(31)11-18(12-24(27)32)6-9-26(37)38/h2*4-11,13-17,19,31H,12,18H2,1-3H3,(H,38,39);6-9,11-15,17,28H,5,10,16H2,1-4H3,(H,37,38)/b2*9-4+;9-6+/t2*19-,31+;17-,28-/m101/s1
• InChIKey: LRUMFEOOKHOPJI-TWOFELIVSA-N
• XLogP: 21.50
• TPSA: 178.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1598.76
LogP ≤ 5	21.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid (CID 159437855) is (E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid is CCn1cc(-c2ccc3oc4c(c3c2)C[C@@H](C)N(CC(C)(C)F)[C@@H]4c2c(F)cc(/C=C/C(=O)O)cc2F)cn1.C[C@@H]1Cc2cc(-c3ccc4cnccc4c3)ccc2[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.C[C@H]1Cc2cc(-c3ccc4cnccc4c3)ccc2[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-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?

The InChIKey is LRUMFEOOKHOPJI-TWOFELIVSA-N. The full InChI is InChI=1S/2C32H29F3N2O2.C30H30F3N3O3/c2*1-19-12-25-16-22(21-5-6-24-17-36-11-10-23(24)15-21)7-8-26(25)31(37(19)18-32(2,3)35)30-27(33)13-20(14-28(30)34)4-9-29(38)39;1-5-35-15-20(14-34-35)19-7-8-25-21(13-19)22-10-17(2)36(16-30(3,4)33)28(29(22)39-25)27-23(31)11-18(12-24(27)32)6-9-26(37)38/h2*4-11,13-17,19,31H,12,18H2,1-3H3,(H,38,39);6-9,11-15,17,28H,5,10,16H2,1-4H3,(H,37,38)/b2*9-4+;9-6+/t2*19-,31+;17-,28-/m101/s1.

What are the key properties of (E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?

(E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid has a molecular weight of 1598.76 g/mol, XLogP of 21.50, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-6-isoquinolin-6-yl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 159437855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).