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

C45H50F2N8O5 — CID 170727973

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

6-[1-[4-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]cyclohexanecarbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione;molecular hydrogen (PubChem CID 170727973) has the molecular formula C45H50F2N8O5 and a molecular weight of 820.94 g/mol. Its IUPAC name is 6-[1-[4-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]cyclohexanecarbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione;molecular hydrogen.

Molecular Properties

• Compound Name: 6-[1-[4-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]cyclohexanecarbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione;molecular hydrogen
• PubChem CID: 170727973
• Molecular Formula: C45H50F2N8O5
• Molecular Weight: 820.94 g/mol
• Exact Mass: 820.39
• IUPAC Name: 6-[1-[4-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]cyclohexanecarbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione;molecular hydrogen
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(C3CCC(C(=O)N4CCC(N5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)CC3)nc2)N1CC(F)F.[H][H]
• InChI: InChI=1S/C45H48F2N8O5.H2/c1-24-16-32-31-4-2-3-5-35(31)50-39(32)40(54(24)23-37(46)47)29-19-48-41(49-20-29)25-6-8-26(9-7-25)43(58)52-14-12-30(13-15-52)53-21-27-17-33-34(18-28(27)22-53)45(60)55(44(33)59)36-10-11-38(56)51-42(36)57;/h2-5,17-20,24-26,30,36-37,40,50H,6-16,21-23H2,1H3,(H,51,56,57);1H/t24-,25?,26?,36?,40-;/m1./s1
• InChIKey: VMLXKPYPQAEJBV-MBKLBIKESA-N
• XLogP: 5.49
• TPSA: 151.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.94
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 6-[1-[4-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]cyclohexanecarbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione;molecular hydrogen (CID 170727973) is 6-[1-[4-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]cyclohexanecarbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione;molecular hydrogen.

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

The canonical SMILES for 6-[1-[4-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]cyclohexanecarbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione;molecular hydrogen is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(C3CCC(C(=O)N4CCC(N5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)CC3)nc2)N1CC(F)F.[H][H].

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

The InChIKey is VMLXKPYPQAEJBV-MBKLBIKESA-N. The full InChI is InChI=1S/C45H48F2N8O5.H2/c1-24-16-32-31-4-2-3-5-35(31)50-39(32)40(54(24)23-37(46)47)29-19-48-41(49-20-29)25-6-8-26(9-7-25)43(58)52-14-12-30(13-15-52)53-21-27-17-33-34(18-28(27)22-53)45(60)55(44(33)59)36-10-11-38(56)51-42(36)57;/h2-5,17-20,24-26,30,36-37,40,50H,6-16,21-23H2,1H3,(H,51,56,57);1H/t24-,25?,26?,36?,40-;/m1./s1.

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

6-[1-[4-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]cyclohexanecarbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione;molecular hydrogen has a molecular weight of 820.94 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[4-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]cyclohexanecarbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione;molecular hydrogen is sourced from PubChem (CID 170727973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).