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

C46H41F4N7O5 — CID 164924472

IUPAC6-[1-[6-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyridine-3-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(-c3ccc(C(=O)N4CCC(N5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)cn3)cc2F)N1CC(F)F
InChIInChI=1S/C46H41F4N7O5/c1-23-14-30-29-4-2-3-5-36(29)52-41(30)42(56(23)22-38(49)50)40-33(47)17-25(18-34(40)48)35-7-6-24(19-51-35)44(60)54-12-10-28(11-13-54)55-20-26-15-31-32(16-27(26)21-55)46(62)57(45(31)61)37-8-9-39(58)53-43(37)59/h2-7,15-19,23,28,37-38,42,52H,8-14,20-22H2,1H3,(H,53,58,59)/t23-,37?,42-/m1/s1
InChIKeyIBGFCKWMWHEUEF-YDRORCISSA-N
MW847.87 g/mol
LogP6.13
Rot. Bonds7

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

6-[1-[6-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyridine-3-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (PubChem CID 164924472) has the molecular formula C46H41F4N7O5 and a molecular weight of 847.87 g/mol. Its IUPAC name is 6-[1-[6-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyridine-3-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

Molecular Properties

Compound Name6-[1-[6-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyridine-3-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
PubChem CID164924472
Molecular FormulaC46H41F4N7O5
Molecular Weight847.87 g/mol
Exact Mass847.31
IUPAC Name6-[1-[6-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyridine-3-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(-c3ccc(C(=O)N4CCC(N5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)cn3)cc2F)N1CC(F)F
InChIInChI=1S/C46H41F4N7O5/c1-23-14-30-29-4-2-3-5-36(29)52-41(30)42(56(23)22-38(49)50)40-33(47)17-25(18-34(40)48)35-7-6-24(19-51-35)44(60)54-12-10-28(11-13-54)55-20-26-15-31-32(16-27(26)21-55)46(62)57(45(31)61)37-8-9-39(58)53-43(37)59/h2-7,15-19,23,28,37-38,42,52H,8-14,20-22H2,1H3,(H,53,58,59)/t23-,37?,42-/m1/s1
InChIKeyIBGFCKWMWHEUEF-YDRORCISSA-N
XLogP6.13
TPSA139.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.87
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[1-[6-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyridine-3-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-[6-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyridine-3-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (CID 164924472) is 6-[1-[6-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyridine-3-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-[6-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyridine-3-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-[6-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyridine-3-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](c2c(F)cc(-c3ccc(C(=O)N4CCC(N5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)cn3)cc2F)N1CC(F)F.
What is the InChIKey of 6-[1-[6-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyridine-3-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?
The InChIKey is IBGFCKWMWHEUEF-YDRORCISSA-N. The full InChI is InChI=1S/C46H41F4N7O5/c1-23-14-30-29-4-2-3-5-36(29)52-41(30)42(56(23)22-38(49)50)40-33(47)17-25(18-34(40)48)35-7-6-24(19-51-35)44(60)54-12-10-28(11-13-54)55-20-26-15-31-32(16-27(26)21-55)46(62)57(45(31)61)37-8-9-39(58)53-43(37)59/h2-7,15-19,23,28,37-38,42,52H,8-14,20-22H2,1H3,(H,53,58,59)/t23-,37?,42-/m1/s1.
What are the key properties of 6-[1-[6-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyridine-3-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?
6-[1-[6-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyridine-3-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 847.87 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[6-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyridine-3-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 164924472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).