2-[6-[1-[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide

C46H50F3N7O5 — CID 164923572

About 2-[6-[1-[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide

2-[6-[1-[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 164923572) has the molecular formula C46H50F3N7O5 and a molecular weight of 837.94 g/mol. Its IUPAC name is 2-[6-[1-[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-[6-[1-[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide
• PubChem CID: 164923572
• Molecular Formula: C46H50F3N7O5
• Molecular Weight: 837.94 g/mol
• Exact Mass: 837.38
• IUPAC Name: 2-[6-[1-[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)C(CCC=O)N1C(=O)c2cc3c(cc2C1=O)CN(C1CCN(C(=O)C2CCN(c4ccc([C@@H]5c6[nH]c7ccccc7c6CCN5CC(F)F)c(F)c4)CC2)CC1)C3
• InChI: InChI=1S/C46H50F3N7O5/c1-50-43(58)39(7-4-20-57)56-45(60)35-21-28-24-55(25-29(28)22-36(35)46(56)61)30-12-17-53(18-13-30)44(59)27-10-15-52(16-11-27)31-8-9-34(37(47)23-31)42-41-33(14-19-54(42)26-40(48)49)32-5-2-3-6-38(32)51-41/h2-3,5-6,8-9,20-23,27,30,39-40,42,51H,4,7,10-19,24-26H2,1H3,(H,50,58)/t39?,42-/m1/s1
• InChIKey: RKLJDALUADNDQK-SVPXECHFSA-N
• XLogP: 5.43
• TPSA: 129.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.94
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide?

The IUPAC name of 2-[6-[1-[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 164923572) is 2-[6-[1-[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 2-[6-[1-[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide?

The canonical SMILES for 2-[6-[1-[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N1C(=O)c2cc3c(cc2C1=O)CN(C1CCN(C(=O)C2CCN(c4ccc([C@@H]5c6[nH]c7ccccc7c6CCN5CC(F)F)c(F)c4)CC2)CC1)C3.

What is the InChIKey of 2-[6-[1-[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide?

The InChIKey is RKLJDALUADNDQK-SVPXECHFSA-N. The full InChI is InChI=1S/C46H50F3N7O5/c1-50-43(58)39(7-4-20-57)56-45(60)35-21-28-24-55(25-29(28)22-36(35)46(56)61)30-12-17-53(18-13-30)44(59)27-10-15-52(16-11-27)31-8-9-34(37(47)23-31)42-41-33(14-19-54(42)26-40(48)49)32-5-2-3-6-38(32)51-41/h2-3,5-6,8-9,20-23,27,30,39-40,42,51H,4,7,10-19,24-26H2,1H3,(H,50,58)/t39?,42-/m1/s1.

What are the key properties of 2-[6-[1-[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide?

2-[6-[1-[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 837.94 g/mol, XLogP of 5.43, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[1-[1-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]piperidine-4-carbonyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 164923572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).