(E)-3-[4-[6-(1-cyclopropylpyrazol-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-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(4-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid

C118H121F12N9O9 — CID 159408736

About (E)-3-[4-[6-(1-cyclopropylpyrazol-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-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(4-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[6-(1-cyclopropylpyrazol-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-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(4-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 159408736) has the molecular formula C118H121F12N9O9 and a molecular weight of 2037.30 g/mol. Its IUPAC name is (E)-3-[4-[6-(1-cyclopropylpyrazol-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-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(4-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[6-(1-cyclopropylpyrazol-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-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(4-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
• PubChem CID: 159408736
• Molecular Formula: C118H121F12N9O9
• Molecular Weight: 2037.30 g/mol
• Exact Mass: 2035.91
• IUPAC Name: (E)-3-[4-[6-(1-cyclopropylpyrazol-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-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(4-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
• SMILES: CC1Cc2cc(-c3ccc(N4CCOCC4)cc3)ccc2C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.CC1Cc2cc(-c3ccccc3)ccc2C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.CC1Cc2cc(-c3cnn(C4CC4)c3)ccc2C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.C[C@@H]1Cc2cc(-c3cnn(C)c3)ccc2[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
• InChI: InChI=1S/C33H35F3N2O3.C29H30F3N3O2.C29H28F3NO2.C27H28F3N3O2/c1-21-16-25-19-24(23-5-8-26(9-6-23)37-12-14-41-15-13-37)7-10-27(25)32(38(21)20-33(2,3)36)31-28(34)17-22(18-29(31)35)4-11-30(39)40;1-17-10-20-13-19(21-14-33-35(15-21)22-6-7-22)5-8-23(20)28(34(17)16-29(2,3)32)27-24(30)11-18(12-25(27)31)4-9-26(36)37;1-18-13-22-16-21(20-7-5-4-6-8-20)10-11-23(22)28(33(18)17-29(2,3)32)27-24(30)14-19(15-25(27)31)9-12-26(34)35;1-16-9-19-12-18(20-13-31-32(4)14-20)6-7-21(19)26(33(16)15-27(2,3)30)25-22(28)10-17(11-23(25)29)5-8-24(34)35/h4-11,17-19,21,32H,12-16,20H2,1-3H3,(H,39,40);4-5,8-9,11-15,17,22,28H,6-7,10,16H2,1-3H3,(H,36,37);4-12,14-16,18,28H,13,17H2,1-3H3,(H,34,35);5-8,10-14,16,26H,9,15H2,1-4H3,(H,34,35)/b11-4+;9-4+;12-9+;8-5+/t;;;16-,26+/m...1/s1
• InChIKey: LOHMMXWVHPCFGK-XIAQJBJISA-N
• XLogP: 25.36
• TPSA: 210.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2037.30
LogP ≤ 5	25.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[6-(1-cyclopropylpyrazol-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-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(4-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[6-(1-cyclopropylpyrazol-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-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(4-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid (CID 159408736) is (E)-3-[4-[6-(1-cyclopropylpyrazol-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-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(4-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[6-(1-cyclopropylpyrazol-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-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(4-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[6-(1-cyclopropylpyrazol-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-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(4-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid is CC1Cc2cc(-c3ccc(N4CCOCC4)cc3)ccc2C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.CC1Cc2cc(-c3ccccc3)ccc2C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.CC1Cc2cc(-c3cnn(C4CC4)c3)ccc2C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.C[C@@H]1Cc2cc(-c3cnn(C)c3)ccc2[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.

What is the InChIKey of (E)-3-[4-[6-(1-cyclopropylpyrazol-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-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(4-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?

The InChIKey is LOHMMXWVHPCFGK-XIAQJBJISA-N. The full InChI is InChI=1S/C33H35F3N2O3.C29H30F3N3O2.C29H28F3NO2.C27H28F3N3O2/c1-21-16-25-19-24(23-5-8-26(9-6-23)37-12-14-41-15-13-37)7-10-27(25)32(38(21)20-33(2,3)36)31-28(34)17-22(18-29(31)35)4-11-30(39)40;1-17-10-20-13-19(21-14-33-35(15-21)22-6-7-22)5-8-23(20)28(34(17)16-29(2,3)32)27-24(30)11-18(12-25(27)31)4-9-26(36)37;1-18-13-22-16-21(20-7-5-4-6-8-20)10-11-23(22)28(33(18)17-29(2,3)32)27-24(30)14-19(15-25(27)31)9-12-26(34)35;1-16-9-19-12-18(20-13-31-32(4)14-20)6-7-21(19)26(33(16)15-27(2,3)30)25-22(28)10-17(11-23(25)29)5-8-24(34)35/h4-11,17-19,21,32H,12-16,20H2,1-3H3,(H,39,40);4-5,8-9,11-15,17,22,28H,6-7,10,16H2,1-3H3,(H,36,37);4-12,14-16,18,28H,13,17H2,1-3H3,(H,34,35);5-8,10-14,16,26H,9,15H2,1-4H3,(H,34,35)/b11-4+;9-4+;12-9+;8-5+/t;;;16-,26+/m...1/s1.

What are the key properties of (E)-3-[4-[6-(1-cyclopropylpyrazol-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-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(4-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?

(E)-3-[4-[6-(1-cyclopropylpyrazol-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-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(4-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 2037.30 g/mol, XLogP of 25.36, 26 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[6-(1-cyclopropylpyrazol-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-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(4-morpholin-4-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 159408736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).