6-[1-[[(3S)-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]methyl]piperidine-4-carbonyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

C46H47F4N7O5 — CID 164922971

IUPAC6-[1-[[(3S)-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]methyl]piperidine-4-carbonyl]-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(N3CC[C@@H](CN4CCC(C(=O)N5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C3)cc2F)N1CC(F)F
InChIInChI=1S/C46H47F4N7O5/c1-24-14-31-30-4-2-3-5-36(30)51-41(31)42(56(24)23-38(49)50)40-34(47)17-29(18-35(40)48)54-13-8-25(20-54)19-53-11-9-26(10-12-53)44(60)55-21-27-15-32-33(16-28(27)22-55)46(62)57(45(32)61)37-6-7-39(58)52-43(37)59/h2-5,15-18,24-26,37-38,42,51H,6-14,19-23H2,1H3,(H,52,58,59)/t24-,25+,37?,42-/m1/s1
InChIKeyURUQLJDJOAWVGD-GYLUDRSASA-N
MW853.92 g/mol
LogP5.53
Rot. Bonds8

About 6-[1-[[(3S)-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]methyl]piperidine-4-carbonyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

6-[1-[[(3S)-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]methyl]piperidine-4-carbonyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (PubChem CID 164922971) has the molecular formula C46H47F4N7O5 and a molecular weight of 853.92 g/mol. Its IUPAC name is 6-[1-[[(3S)-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]methyl]piperidine-4-carbonyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

Molecular Properties

Compound Name6-[1-[[(3S)-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]methyl]piperidine-4-carbonyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
PubChem CID164922971
Molecular FormulaC46H47F4N7O5
Molecular Weight853.92 g/mol
Exact Mass853.36
IUPAC Name6-[1-[[(3S)-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]methyl]piperidine-4-carbonyl]-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(N3CC[C@@H](CN4CCC(C(=O)N5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C3)cc2F)N1CC(F)F
InChIInChI=1S/C46H47F4N7O5/c1-24-14-31-30-4-2-3-5-36(30)51-41(31)42(56(24)23-38(49)50)40-34(47)17-29(18-35(40)48)54-13-8-25(20-54)19-53-11-9-26(10-12-53)44(60)55-21-27-15-32-33(16-28(27)22-55)46(62)57(45(32)61)37-6-7-39(58)52-43(37)59/h2-5,15-18,24-26,37-38,42,51H,6-14,19-23H2,1H3,(H,52,58,59)/t24-,25+,37?,42-/m1/s1
InChIKeyURUQLJDJOAWVGD-GYLUDRSASA-N
XLogP5.53
TPSA129.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.92
LogP ≤ 55.53
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-[[(3S)-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]methyl]piperidine-4-carbonyl]-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-[[(3S)-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]methyl]piperidine-4-carbonyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?
The IUPAC name of 6-[1-[[(3S)-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]methyl]piperidine-4-carbonyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (CID 164922971) is 6-[1-[[(3S)-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]methyl]piperidine-4-carbonyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.
What is the SMILES notation for 6-[1-[[(3S)-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]methyl]piperidine-4-carbonyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?
The canonical SMILES for 6-[1-[[(3S)-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]methyl]piperidine-4-carbonyl]-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(N3CC[C@@H](CN4CCC(C(=O)N5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C3)cc2F)N1CC(F)F.
What is the InChIKey of 6-[1-[[(3S)-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]methyl]piperidine-4-carbonyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?
The InChIKey is URUQLJDJOAWVGD-GYLUDRSASA-N. The full InChI is InChI=1S/C46H47F4N7O5/c1-24-14-31-30-4-2-3-5-36(30)51-41(31)42(56(24)23-38(49)50)40-34(47)17-29(18-35(40)48)54-13-8-25(20-54)19-53-11-9-26(10-12-53)44(60)55-21-27-15-32-33(16-28(27)22-55)46(62)57(45(32)61)37-6-7-39(58)52-43(37)59/h2-5,15-18,24-26,37-38,42,51H,6-14,19-23H2,1H3,(H,52,58,59)/t24-,25+,37?,42-/m1/s1.
What are the key properties of 6-[1-[[(3S)-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]methyl]piperidine-4-carbonyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?
6-[1-[[(3S)-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]methyl]piperidine-4-carbonyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione has a molecular weight of 853.92 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[(3S)-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]methyl]piperidine-4-carbonyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is sourced from PubChem (CID 164922971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).