(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-pyridin-3-yl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[6-(2-fluoro-2-methylpropyl)-7-methyl-1,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-5-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid

C107H104F11N11O10 — CID 158842500

About (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-pyridin-3-yl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[6-(2-fluoro-2-methylpropyl)-7-methyl-1,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-5-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid

(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-pyridin-3-yl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[6-(2-fluoro-2-methylpropyl)-7-methyl-1,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-5-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid (PubChem CID 158842500) has the molecular formula C107H104F11N11O10 and a molecular weight of 1913.05 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-pyridin-3-yl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[6-(2-fluoro-2-methylpropyl)-7-methyl-1,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-5-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-pyridin-3-yl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[6-(2-fluoro-2-methylpropyl)-7-methyl-1,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-5-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid
• PubChem CID: 158842500
• Molecular Formula: C107H104F11N11O10
• Molecular Weight: 1913.05 g/mol
• Exact Mass: 1911.78
• IUPAC Name: (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-pyridin-3-yl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[6-(2-fluoro-2-methylpropyl)-7-methyl-1,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-5-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid
• SMILES: CC(C)CN1C(C)Cc2c(ccc3[nH]ncc23)C1c1c(F)cc(/C=C/C(=O)O)cc1F.CC1Cc2c(oc3ccc(-c4cccnc4)cc23)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.CC1Cc2c(oc3ccc(-c4cnn(C)c4)cc23)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.CC1Cc2cc3[nH]ncc3cc2C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
• InChI: InChI=1S/C30H27F3N2O3.C29H28F3N3O3.C24H24F3N3O2.C24H25F2N3O2/c1-17-11-22-21-14-19(20-5-4-10-34-15-20)7-8-25(21)38-29(22)28(35(17)16-30(2,3)33)27-23(31)12-18(13-24(27)32)6-9-26(36)37;1-16-9-21-20-12-18(19-13-33-34(4)14-19)6-7-24(20)38-28(21)27(35(16)15-29(2,3)32)26-22(30)10-17(11-23(26)31)5-8-25(36)37;1-13-6-15-10-20-16(11-28-29-20)9-17(15)23(30(13)12-24(2,3)27)22-18(25)7-14(8-19(22)26)4-5-21(31)32;1-13(2)12-29-14(3)8-17-16(5-6-21-18(17)11-27-28-21)24(29)23-19(25)9-15(10-20(23)26)4-7-22(30)31/h4-10,12-15,17,28H,11,16H2,1-3H3,(H,36,37);5-8,10-14,16,27H,9,15H2,1-4H3,(H,36,37);4-5,7-11,13,23H,6,12H2,1-3H3,(H,28,29)(H,31,32);4-7,9-11,13-14,24H,8,12H2,1-3H3,(H,27,28)(H,30,31)/b9-6+;8-5+;5-4+;7-4+
• InChIKey: IYKPQZQVEBDTIQ-JYHSHRJESA-N
• XLogP: 23.20
• TPSA: 276.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1913.05
LogP ≤ 5	23.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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-methylpyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-pyridin-3-yl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[6-(2-fluoro-2-methylpropyl)-7-methyl-1,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-5-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-pyridin-3-yl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[6-(2-fluoro-2-methylpropyl)-7-methyl-1,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-5-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid (CID 158842500) is (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-pyridin-3-yl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[6-(2-fluoro-2-methylpropyl)-7-methyl-1,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-5-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]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-methylpyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-pyridin-3-yl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[6-(2-fluoro-2-methylpropyl)-7-methyl-1,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-5-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-pyridin-3-yl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[6-(2-fluoro-2-methylpropyl)-7-methyl-1,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-5-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid is CC(C)CN1C(C)Cc2c(ccc3[nH]ncc23)C1c1c(F)cc(/C=C/C(=O)O)cc1F.CC1Cc2c(oc3ccc(-c4cccnc4)cc23)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.CC1Cc2c(oc3ccc(-c4cnn(C)c4)cc23)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.CC1Cc2cc3[nH]ncc3cc2C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.

What is the InChIKey of (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-pyridin-3-yl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[6-(2-fluoro-2-methylpropyl)-7-methyl-1,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-5-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid?

The InChIKey is IYKPQZQVEBDTIQ-JYHSHRJESA-N. The full InChI is InChI=1S/C30H27F3N2O3.C29H28F3N3O3.C24H24F3N3O2.C24H25F2N3O2/c1-17-11-22-21-14-19(20-5-4-10-34-15-20)7-8-25(21)38-29(22)28(35(17)16-30(2,3)33)27-23(31)12-18(13-24(27)32)6-9-26(36)37;1-16-9-21-20-12-18(19-13-33-34(4)14-19)6-7-24(20)38-28(21)27(35(16)15-29(2,3)32)26-22(30)10-17(11-23(26)31)5-8-25(36)37;1-13-6-15-10-20-16(11-28-29-20)9-17(15)23(30(13)12-24(2,3)27)22-18(25)7-14(8-19(22)26)4-5-21(31)32;1-13(2)12-29-14(3)8-17-16(5-6-21-18(17)11-27-28-21)24(29)23-19(25)9-15(10-20(23)26)4-7-22(30)31/h4-10,12-15,17,28H,11,16H2,1-3H3,(H,36,37);5-8,10-14,16,27H,9,15H2,1-4H3,(H,36,37);4-5,7-11,13,23H,6,12H2,1-3H3,(H,28,29)(H,31,32);4-7,9-11,13-14,24H,8,12H2,1-3H3,(H,27,28)(H,30,31)/b9-6+;8-5+;5-4+;7-4+.

What are the key properties of (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-pyridin-3-yl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[6-(2-fluoro-2-methylpropyl)-7-methyl-1,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-5-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid?

(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-pyridin-3-yl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[6-(2-fluoro-2-methylpropyl)-7-methyl-1,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-5-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid has a molecular weight of 1913.05 g/mol, XLogP of 23.20, 22 rotatable bonds, 6 hydrogen bond donors, and 15 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-methylpyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-pyridin-3-yl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[6-(2-fluoro-2-methylpropyl)-7-methyl-1,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-5-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 158842500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).