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

C45H47F4N7O4 — CID 164923008

IUPAC6-[[1-[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]piperidin-4-yl]methyl]-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(N3CCC(N4CCC(CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C3)cc2F)N1CC(F)F
InChIInChI=1S/C45H47F4N7O4/c1-24-14-31-30-4-2-3-5-36(30)50-41(31)42(55(24)23-38(48)49)40-34(46)17-29(18-35(40)47)54-13-10-28(22-54)53-11-8-25(9-12-53)19-52-20-26-15-32-33(16-27(26)21-52)45(60)56(44(32)59)37-6-7-39(57)51-43(37)58/h2-5,15-18,24-25,28,37-38,42,50H,6-14,19-23H2,1H3,(H,51,57,58)/t24-,28?,37?,42-/m1/s1
InChIKeyHSMWZSQYIZWVSS-YPNHQWQPSA-N
MW825.91 g/mol
LogP5.75
Rot. Bonds8

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

6-[[1-[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (PubChem CID 164923008) has the molecular formula C45H47F4N7O4 and a molecular weight of 825.91 g/mol. Its IUPAC name is 6-[[1-[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

Molecular Properties

Compound Name6-[[1-[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
PubChem CID164923008
Molecular FormulaC45H47F4N7O4
Molecular Weight825.91 g/mol
Exact Mass825.36
IUPAC Name6-[[1-[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]piperidin-4-yl]methyl]-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(N3CCC(N4CCC(CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C3)cc2F)N1CC(F)F
InChIInChI=1S/C45H47F4N7O4/c1-24-14-31-30-4-2-3-5-36(30)50-41(31)42(55(24)23-38(48)49)40-34(46)17-29(18-35(40)47)54-13-10-28(22-54)53-11-8-25(9-12-53)19-52-20-26-15-32-33(16-27(26)21-52)45(60)56(44(32)59)37-6-7-39(57)51-43(37)58/h2-5,15-18,24-25,28,37-38,42,50H,6-14,19-23H2,1H3,(H,51,57,58)/t24-,28?,37?,42-/m1/s1
InChIKeyHSMWZSQYIZWVSS-YPNHQWQPSA-N
XLogP5.75
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.91
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?
The IUPAC name of 6-[[1-[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (CID 164923008) is 6-[[1-[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]piperidin-4-yl]methyl]-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-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?
The canonical SMILES for 6-[[1-[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]piperidin-4-yl]methyl]-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(N3CCC(N4CCC(CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C3)cc2F)N1CC(F)F.
What is the InChIKey of 6-[[1-[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?
The InChIKey is HSMWZSQYIZWVSS-YPNHQWQPSA-N. The full InChI is InChI=1S/C45H47F4N7O4/c1-24-14-31-30-4-2-3-5-36(30)50-41(31)42(55(24)23-38(48)49)40-34(46)17-29(18-35(40)47)54-13-10-28(22-54)53-11-8-25(9-12-53)19-52-20-26-15-32-33(16-27(26)21-52)45(60)56(44(32)59)37-6-7-39(57)51-43(37)58/h2-5,15-18,24-25,28,37-38,42,50H,6-14,19-23H2,1H3,(H,51,57,58)/t24-,28?,37?,42-/m1/s1.
What are the key properties of 6-[[1-[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?
6-[[1-[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione has a molecular weight of 825.91 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]pyrrolidin-3-yl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is sourced from PubChem (CID 164923008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).