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

C110H113F15N12O9 — CID 161435406

About (E)-3-[3,5-difluoro-4-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[5-fluoro-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-[4-[6-(5-ethyl-1,2,4-oxadiazol-3-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)-5-fluoro-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-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[5-fluoro-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-[4-[6-(5-ethyl-1,2,4-oxadiazol-3-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)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid (PubChem CID 161435406) has the molecular formula C110H113F15N12O9 and a molecular weight of 2032.16 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[5-fluoro-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-[4-[6-(5-ethyl-1,2,4-oxadiazol-3-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)-5-fluoro-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-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[5-fluoro-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-[4-[6-(5-ethyl-1,2,4-oxadiazol-3-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)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
• PubChem CID: 161435406
• Molecular Formula: C110H113F15N12O9
• Molecular Weight: 2032.16 g/mol
• Exact Mass: 2030.85
• IUPAC Name: (E)-3-[3,5-difluoro-4-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[5-fluoro-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-[4-[6-(5-ethyl-1,2,4-oxadiazol-3-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)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
• SMILES: CC1Cc2c(ccc(-c3cnn(C)c3)c2F)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.CC1Cc2cc(-c3cnn(CCF)c3)ccc2C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.CCc1nc(-c2ccc3c(c2)CC(C)N(CC(C)(C)F)C3c2c(F)cc(/C=C/C(=O)O)cc2F)no1.CCn1cc(-c2ccc3c(c2F)CC(C)N(CC(C)(C)F)C3c2c(F)cc(/C=C/C(=O)O)cc2F)cn1
• InChI: InChI=1S/2C28H29F4N3O2.C27H27F4N3O2.C27H28F3N3O3/c1-17-10-20-13-19(21-14-33-34(15-21)9-8-29)5-6-22(20)27(35(17)16-28(2,3)32)26-23(30)11-18(12-24(26)31)4-7-25(36)37;1-5-34-14-18(13-33-34)19-7-8-20-21(26(19)31)10-16(2)35(15-28(3,4)32)27(20)25-22(29)11-17(12-23(25)30)6-9-24(36)37;1-15-9-20-19(7-6-18(25(20)30)17-12-32-33(4)13-17)26(34(15)14-27(2,3)31)24-21(28)10-16(11-22(24)29)5-8-23(35)36;1-5-22-31-26(32-36-22)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/h4-7,11-15,17,27H,8-10,16H2,1-3H3,(H,36,37);6-9,11-14,16,27H,5,10,15H2,1-4H3,(H,36,37);5-8,10-13,15,26H,9,14H2,1-4H3,(H,35,36);6-9,11-13,15,25H,5,10,14H2,1-4H3,(H,34,35)/b7-4+;9-6+;8-5+;9-6+
• InChIKey: VYORIACXQAEMJI-SUTUHJLPSA-N
• XLogP: 23.59
• TPSA: 254.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2032.16
LogP ≤ 5	23.59
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-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[5-fluoro-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-[4-[6-(5-ethyl-1,2,4-oxadiazol-3-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)-5-fluoro-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-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[5-fluoro-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-[4-[6-(5-ethyl-1,2,4-oxadiazol-3-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)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid (CID 161435406) is (E)-3-[3,5-difluoro-4-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[5-fluoro-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-[4-[6-(5-ethyl-1,2,4-oxadiazol-3-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)-5-fluoro-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-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[5-fluoro-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-[4-[6-(5-ethyl-1,2,4-oxadiazol-3-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)-5-fluoro-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-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[5-fluoro-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-[4-[6-(5-ethyl-1,2,4-oxadiazol-3-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)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid is CC1Cc2c(ccc(-c3cnn(C)c3)c2F)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.CC1Cc2cc(-c3cnn(CCF)c3)ccc2C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.CCc1nc(-c2ccc3c(c2)CC(C)N(CC(C)(C)F)C3c2c(F)cc(/C=C/C(=O)O)cc2F)no1.CCn1cc(-c2ccc3c(c2F)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-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[5-fluoro-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-[4-[6-(5-ethyl-1,2,4-oxadiazol-3-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)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?

The InChIKey is VYORIACXQAEMJI-SUTUHJLPSA-N. The full InChI is InChI=1S/2C28H29F4N3O2.C27H27F4N3O2.C27H28F3N3O3/c1-17-10-20-13-19(21-14-33-34(15-21)9-8-29)5-6-22(20)27(35(17)16-28(2,3)32)26-23(30)11-18(12-24(26)31)4-7-25(36)37;1-5-34-14-18(13-33-34)19-7-8-20-21(26(19)31)10-16(2)35(15-28(3,4)32)27(20)25-22(29)11-17(12-23(25)30)6-9-24(36)37;1-15-9-20-19(7-6-18(25(20)30)17-12-32-33(4)13-17)26(34(15)14-27(2,3)31)24-21(28)10-16(11-22(24)29)5-8-23(35)36;1-5-22-31-26(32-36-22)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/h4-7,11-15,17,27H,8-10,16H2,1-3H3,(H,36,37);6-9,11-14,16,27H,5,10,15H2,1-4H3,(H,36,37);5-8,10-13,15,26H,9,14H2,1-4H3,(H,35,36);6-9,11-13,15,25H,5,10,14H2,1-4H3,(H,34,35)/b7-4+;9-6+;8-5+;9-6+.

What are the key properties of (E)-3-[3,5-difluoro-4-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[5-fluoro-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-[4-[6-(5-ethyl-1,2,4-oxadiazol-3-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)-5-fluoro-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-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[5-fluoro-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-[4-[6-(5-ethyl-1,2,4-oxadiazol-3-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)-5-fluoro-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 2032.16 g/mol, XLogP of 23.59, 28 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-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[5-fluoro-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-[4-[6-(5-ethyl-1,2,4-oxadiazol-3-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)-5-fluoro-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 161435406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).