(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-propylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid

C112H119F13N12O9 — CID 157324163

About (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-propylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid

(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-propylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid (PubChem CID 157324163) has the molecular formula C112H119F13N12O9 and a molecular weight of 2024.23 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-propylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-propylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
• PubChem CID: 157324163
• Molecular Formula: C112H119F13N12O9
• Molecular Weight: 2024.23 g/mol
• Exact Mass: 2022.90
• IUPAC Name: (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-propylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
• SMILES: CCCn1cc(-c2ccc3c(c2)CC(C)N(CC(C)(C)F)C3c2c(F)cc(/C=C/C(=O)O)cc2F)cn1.CCc1noc(-c2ccc3c(c2)CC(C)N(CC(C)(C)F)C3c2c(F)cc(/C=C/C(=O)O)cc2F)n1.CCn1cc(-c2cc3c(cc2F)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N(CC(C)(C)F)C(C)C3)cn1.CCn1cc(-c2ccc3c(c2)CC(C)N(CC(C)(C)F)C3c2c(F)cc(/C=C/C(=O)O)cc2F)cn1
• InChI: InChI=1S/C29H32F3N3O2.C28H29F4N3O2.C28H30F3N3O2.C27H28F3N3O3/c1-5-10-34-16-22(15-33-34)20-7-8-23-21(14-20)11-18(2)35(17-29(3,4)32)28(23)27-24(30)12-19(13-25(27)31)6-9-26(36)37;1-5-34-14-19(13-33-34)20-11-18-8-16(2)35(15-28(3,4)32)27(21(18)12-22(20)29)26-23(30)9-17(10-24(26)31)6-7-25(36)37;1-5-33-15-21(14-32-33)19-7-8-22-20(13-19)10-17(2)34(16-28(3,4)31)27(22)26-23(29)11-18(12-24(26)30)6-9-25(35)36;1-5-22-31-26(36-32-22)17-7-8-19-18(13-17)10-15(2)33(14-27(3,4)30)25(19)24-20(28)11-16(12-21(24)29)6-9-23(34)35/h6-9,12-16,18,28H,5,10-11,17H2,1-4H3,(H,36,37);6-7,9-14,16,27H,5,8,15H2,1-4H3,(H,36,37);6-9,11-15,17,27H,5,10,16H2,1-4H3,(H,35,36);6-9,11-13,15,25H,5,10,14H2,1-4H3,(H,34,35)/b9-6+;7-6+;2*9-6+
• InChIKey: BEMZSJIHWMPXKB-AUFHAVDQSA-N
• XLogP: 24.38
• TPSA: 254.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2024.23
LogP ≤ 5	24.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-propylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-propylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid (CID 157324163) is (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-propylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-propylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-propylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid is CCCn1cc(-c2ccc3c(c2)CC(C)N(CC(C)(C)F)C3c2c(F)cc(/C=C/C(=O)O)cc2F)cn1.CCc1noc(-c2ccc3c(c2)CC(C)N(CC(C)(C)F)C3c2c(F)cc(/C=C/C(=O)O)cc2F)n1.CCn1cc(-c2cc3c(cc2F)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N(CC(C)(C)F)C(C)C3)cn1.CCn1cc(-c2ccc3c(c2)CC(C)N(CC(C)(C)F)C3c2c(F)cc(/C=C/C(=O)O)cc2F)cn1.

What is the InChIKey of (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-propylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?

The InChIKey is BEMZSJIHWMPXKB-AUFHAVDQSA-N. The full InChI is InChI=1S/C29H32F3N3O2.C28H29F4N3O2.C28H30F3N3O2.C27H28F3N3O3/c1-5-10-34-16-22(15-33-34)20-7-8-23-21(14-20)11-18(2)35(17-29(3,4)32)28(23)27-24(30)12-19(13-25(27)31)6-9-26(36)37;1-5-34-14-19(13-33-34)20-11-18-8-16(2)35(15-28(3,4)32)27(21(18)12-22(20)29)26-23(30)9-17(10-24(26)31)6-7-25(36)37;1-5-33-15-21(14-32-33)19-7-8-22-20(13-19)10-17(2)34(16-28(3,4)31)27(22)26-23(29)11-18(12-24(26)30)6-9-25(35)36;1-5-22-31-26(36-32-22)17-7-8-19-18(13-17)10-15(2)33(14-27(3,4)30)25(19)24-20(28)11-16(12-21(24)29)6-9-23(34)35/h6-9,12-16,18,28H,5,10-11,17H2,1-4H3,(H,36,37);6-7,9-14,16,27H,5,8,15H2,1-4H3,(H,36,37);6-9,11-15,17,27H,5,10,16H2,1-4H3,(H,35,36);6-9,11-13,15,25H,5,10,14H2,1-4H3,(H,34,35)/b9-6+;7-6+;2*9-6+.

What are the key properties of (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-propylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?

(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-propylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid has a molecular weight of 2024.23 g/mol, XLogP of 24.38, 29 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-propylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-[6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 157324163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).