6-[[3-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methyl]-3-azaspiro[5.5]undecan-9-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

C47H50F4N6O4 — CID 164923510

About 6-[[3-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methyl]-3-azaspiro[5.5]undecan-9-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

6-[[3-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methyl]-3-azaspiro[5.5]undecan-9-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (PubChem CID 164923510) has the molecular formula C47H50F4N6O4 and a molecular weight of 838.95 g/mol. Its IUPAC name is 6-[[3-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methyl]-3-azaspiro[5.5]undecan-9-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 6-[[3-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methyl]-3-azaspiro[5.5]undecan-9-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• PubChem CID: 164923510
• Molecular Formula: C47H50F4N6O4
• Molecular Weight: 838.95 g/mol
• Exact Mass: 838.38
• IUPAC Name: 6-[[3-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methyl]-3-azaspiro[5.5]undecan-9-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2c(F)cc(CN3CCC4(CCC(CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)CC3)cc2F)N1CC(F)F
• InChI: InChI=1S/C47H50F4N6O4/c1-26-16-32-31-4-2-3-5-37(31)52-42(32)43(56(26)25-39(50)51)41-35(48)17-28(18-36(41)49)22-54-14-12-47(13-15-54)10-8-27(9-11-47)21-55-23-29-19-33-34(20-30(29)24-55)46(61)57(45(33)60)38-6-7-40(58)53-44(38)59/h2-5,17-20,26-27,38-39,43,52H,6-16,21-25H2,1H3,(H,53,58,59)/t26-,38?,43+/m1/s1
• InChIKey: JVARJORHGFFRSX-VGIDTJBSSA-N
• XLogP: 7.24
• TPSA: 109.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.95
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methyl]-3-azaspiro[5.5]undecan-9-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The IUPAC name of 6-[[3-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methyl]-3-azaspiro[5.5]undecan-9-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (CID 164923510) is 6-[[3-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methyl]-3-azaspiro[5.5]undecan-9-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

What is the SMILES notation for 6-[[3-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methyl]-3-azaspiro[5.5]undecan-9-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The canonical SMILES for 6-[[3-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methyl]-3-azaspiro[5.5]undecan-9-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2c(F)cc(CN3CCC4(CCC(CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)CC3)cc2F)N1CC(F)F.

What is the InChIKey of 6-[[3-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methyl]-3-azaspiro[5.5]undecan-9-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The InChIKey is JVARJORHGFFRSX-VGIDTJBSSA-N. The full InChI is InChI=1S/C47H50F4N6O4/c1-26-16-32-31-4-2-3-5-37(31)52-42(32)43(56(26)25-39(50)51)41-35(48)17-28(18-36(41)49)22-54-14-12-47(13-15-54)10-8-27(9-11-47)21-55-23-29-19-33-34(20-30(29)24-55)46(61)57(45(33)60)38-6-7-40(58)53-44(38)59/h2-5,17-20,26-27,38-39,43,52H,6-16,21-25H2,1H3,(H,53,58,59)/t26-,38?,43+/m1/s1.

What are the key properties of 6-[[3-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methyl]-3-azaspiro[5.5]undecan-9-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

6-[[3-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methyl]-3-azaspiro[5.5]undecan-9-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione has a molecular weight of 838.95 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]methyl]-3-azaspiro[5.5]undecan-9-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is sourced from PubChem (CID 164923510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).