6-[1-[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

C44H47F2N9O5 — CID 174240315

About 6-[1-[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

6-[1-[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (PubChem CID 174240315) has the molecular formula C44H47F2N9O5 and a molecular weight of 819.91 g/mol. Its IUPAC name is 6-[1-[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 6-[1-[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• PubChem CID: 174240315
• Molecular Formula: C44H47F2N9O5
• Molecular Weight: 819.91 g/mol
• Exact Mass: 819.37
• IUPAC Name: 6-[1-[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]-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](c2cnc(N3CCC(C(=O)N4CCC(N5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)CC3)nc2)N1CC(F)F
• InChI: InChI=1S/C44H47F2N9O5/c1-24-16-31-30-4-2-3-5-34(30)49-38(31)39(54(24)23-36(45)46)28-19-47-44(48-20-28)52-12-8-25(9-13-52)41(58)51-14-10-29(11-15-51)53-21-26-17-32-33(18-27(26)22-53)43(60)55(42(32)59)35-6-7-37(56)50-40(35)57/h2-5,17-20,24-25,29,35-36,39,49H,6-16,21-23H2,1H3,(H,50,56,57)/t24-,35?,39-/m1/s1
• InChIKey: ASWQHLRXYHGAIX-NOEVDADSSA-N
• XLogP: 4.18
• TPSA: 155.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	819.91
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[1-[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The IUPAC name of 6-[1-[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (CID 174240315) is 6-[1-[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

What is the SMILES notation for 6-[1-[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The canonical SMILES for 6-[1-[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]-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](c2cnc(N3CCC(C(=O)N4CCC(N5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)CC3)nc2)N1CC(F)F.

What is the InChIKey of 6-[1-[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The InChIKey is ASWQHLRXYHGAIX-NOEVDADSSA-N. The full InChI is InChI=1S/C44H47F2N9O5/c1-24-16-31-30-4-2-3-5-34(30)49-38(31)39(54(24)23-36(45)46)28-19-47-44(48-20-28)52-12-8-25(9-13-52)41(58)51-14-10-29(11-15-51)53-21-26-17-32-33(18-27(26)22-53)43(60)55(42(32)59)35-6-7-37(56)50-40(35)57/h2-5,17-20,24-25,29,35-36,39,49H,6-16,21-23H2,1H3,(H,50,56,57)/t24-,35?,39-/m1/s1.

What are the key properties of 6-[1-[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

6-[1-[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione has a molecular weight of 819.91 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is sourced from PubChem (CID 174240315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).