6-[2-[8-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-pentan-2-yl-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

C43H46F4N6O3 — CID 164922950

About 6-[2-[8-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-pentan-2-yl-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

6-[2-[8-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-pentan-2-yl-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (PubChem CID 164922950) has the molecular formula C43H46F4N6O3 and a molecular weight of 770.87 g/mol. Its IUPAC name is 6-[2-[8-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-pentan-2-yl-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 6-[2-[8-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-pentan-2-yl-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• PubChem CID: 164922950
• Molecular Formula: C43H46F4N6O3
• Molecular Weight: 770.87 g/mol
• Exact Mass: 770.36
• IUPAC Name: 6-[2-[8-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-pentan-2-yl-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• SMILES: CCCC(C)N1C(=O)c2cc3c(cc2C1=O)CN(CC(=O)N1CC2(CCCN(c4cc(F)c([C@@H]5c6[nH]c7ccccc7c6CCN5CC(F)F)c(F)c4)C2)C1)C3
• InChI: InChI=1S/C43H46F4N6O3/c1-3-7-25(2)53-41(55)31-14-26-18-49(19-27(26)15-32(31)42(53)56)21-37(54)52-23-43(24-52)11-6-12-51(22-43)28-16-33(44)38(34(45)17-28)40-39-30(10-13-50(40)20-36(46)47)29-8-4-5-9-35(29)48-39/h4-5,8-9,14-17,25,36,40,48H,3,6-7,10-13,18-24H2,1-2H3/t25?,40-/m1/s1
• InChIKey: KBPICORBDAIFIB-QTAINUBESA-N
• XLogP: 6.89
• TPSA: 83.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.87
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[8-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-pentan-2-yl-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The IUPAC name of 6-[2-[8-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-pentan-2-yl-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (CID 164922950) is 6-[2-[8-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-pentan-2-yl-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

What is the SMILES notation for 6-[2-[8-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-pentan-2-yl-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The canonical SMILES for 6-[2-[8-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-pentan-2-yl-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is CCCC(C)N1C(=O)c2cc3c(cc2C1=O)CN(CC(=O)N1CC2(CCCN(c4cc(F)c([C@@H]5c6[nH]c7ccccc7c6CCN5CC(F)F)c(F)c4)C2)C1)C3.

What is the InChIKey of 6-[2-[8-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-pentan-2-yl-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The InChIKey is KBPICORBDAIFIB-QTAINUBESA-N. The full InChI is InChI=1S/C43H46F4N6O3/c1-3-7-25(2)53-41(55)31-14-26-18-49(19-27(26)15-32(31)42(53)56)21-37(54)52-23-43(24-52)11-6-12-51(22-43)28-16-33(44)38(34(45)17-28)40-39-30(10-13-50(40)20-36(46)47)29-8-4-5-9-35(29)48-39/h4-5,8-9,14-17,25,36,40,48H,3,6-7,10-13,18-24H2,1-2H3/t25?,40-/m1/s1.

What are the key properties of 6-[2-[8-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-pentan-2-yl-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

6-[2-[8-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-pentan-2-yl-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione has a molecular weight of 770.87 g/mol, XLogP of 6.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[8-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-pentan-2-yl-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is sourced from PubChem (CID 164922950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).