5-(difluoromethyl)-6,8-difluoro-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;5-[4-[2-[1-[5-[5-(difluoromethyl)-6,8-difluoropyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]isoindole-1,3-dione

C82H77F9N16O8 — CID 167582717

IUPAC5-(difluoromethyl)-6,8-difluoro-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;5-[4-[2-[1-[5-[5-(difluoromethyl)-6,8-difluoropyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]isoindole-1,3-dione
SMILESFc1ccc(-c2c(F)cc3c4cnccc4n(C(F)F)c3c2F)cn1.O=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCN(c6ccc(-c7c(F)cc8c9cnccc9n(C(F)F)c8c7F)cn6)CC5)CC4)cc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCNCC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C41H38F4N8O4.C24H31N5O4.C17H8F5N3/c42-30-20-27-29-22-46-11-7-31(29)52(41(44)45)37(27)36(43)35(30)24-1-5-33(47-21-24)51-13-9-23(10-14-51)8-12-49-15-17-50(18-16-49)25-2-3-26-28(19-25)40(57)53(39(26)56)32-4-6-34(54)48-38(32)55;30-21-4-3-20(22(31)26-21)29-23(32)18-2-1-17(15-19(18)24(29)33)28-13-11-27(12-14-28)10-7-16-5-8-25-9-6-16;18-11-5-9-10-7-23-4-3-12(10)25(17(21)22)16(9)15(20)14(11)8-1-2-13(19)24-6-8/h1-3,5,7,11,19-23,32,41H,4,6,8-10,12-18H2,(H,48,54,55);1-2,15-16,20,25H,3-14H2,(H,26,30,31);1-7,17H
InChIKeyHJUSFOXUHNCEQI-UHFFFAOYSA-N
MW1585.60 g/mol
LogP11.42
Rot. Bonds15

About 5-(difluoromethyl)-6,8-difluoro-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;5-[4-[2-[1-[5-[5-(difluoromethyl)-6,8-difluoropyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]isoindole-1,3-dione

5-(difluoromethyl)-6,8-difluoro-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;5-[4-[2-[1-[5-[5-(difluoromethyl)-6,8-difluoropyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]isoindole-1,3-dione (PubChem CID 167582717) has the molecular formula C82H77F9N16O8 and a molecular weight of 1585.60 g/mol. Its IUPAC name is 5-(difluoromethyl)-6,8-difluoro-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;5-[4-[2-[1-[5-[5-(difluoromethyl)-6,8-difluoropyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-(difluoromethyl)-6,8-difluoro-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;5-[4-[2-[1-[5-[5-(difluoromethyl)-6,8-difluoropyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]isoindole-1,3-dione
PubChem CID167582717
Molecular FormulaC82H77F9N16O8
Molecular Weight1585.60 g/mol
Exact Mass1584.60
IUPAC Name5-(difluoromethyl)-6,8-difluoro-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;5-[4-[2-[1-[5-[5-(difluoromethyl)-6,8-difluoropyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]isoindole-1,3-dione
SMILESFc1ccc(-c2c(F)cc3c4cnccc4n(C(F)F)c3c2F)cn1.O=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCN(c6ccc(-c7c(F)cc8c9cnccc9n(C(F)F)c8c7F)cn6)CC5)CC4)cc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCNCC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C41H38F4N8O4.C24H31N5O4.C17H8F5N3/c42-30-20-27-29-22-46-11-7-31(29)52(41(44)45)37(27)36(43)35(30)24-1-5-33(47-21-24)51-13-9-23(10-14-51)8-12-49-15-17-50(18-16-49)25-2-3-26-28(19-25)40(57)53(39(26)56)32-4-6-34(54)48-38(32)55;30-21-4-3-20(22(31)26-21)29-23(32)18-2-1-17(15-19(18)24(29)33)28-13-11-27(12-14-28)10-7-16-5-8-25-9-6-16;18-11-5-9-10-7-23-4-3-12(10)25(17(21)22)16(9)15(20)14(11)8-1-2-13(19)24-6-8/h1-3,5,7,11,19-23,32,41H,4,6,8-10,12-18H2,(H,48,54,55);1-2,15-16,20,25H,3-14H2,(H,26,30,31);1-7,17H
InChIKeyHJUSFOXUHNCEQI-UHFFFAOYSA-N
XLogP11.42
TPSA256.75 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001585.60
LogP ≤ 511.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-(difluoromethyl)-6,8-difluoro-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;5-[4-[2-[1-[5-[5-(difluoromethyl)-6,8-difluoropyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]isoindole-1,3-dione with MolForge

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Related Compounds

3-[6-[9-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166628
3-[6-[2-[[7-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166670
3-[6-[4-[[4-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166675
3-[6-[4-[2-[3-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166712
3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166727
2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]benzamide
CID 117986182
5-[4-[4-[[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172442557
8-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide
CID 162652888
3-[[2-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide
CID 162655816
3-[6-[4-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166717
3-[[6-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3-pyridinyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
CID 156551376
N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166536903

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-6,8-difluoro-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;5-[4-[2-[1-[5-[5-(difluoromethyl)-6,8-difluoropyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 5-(difluoromethyl)-6,8-difluoro-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;5-[4-[2-[1-[5-[5-(difluoromethyl)-6,8-difluoropyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]isoindole-1,3-dione (CID 167582717) is 5-(difluoromethyl)-6,8-difluoro-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;5-[4-[2-[1-[5-[5-(difluoromethyl)-6,8-difluoropyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 5-(difluoromethyl)-6,8-difluoro-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;5-[4-[2-[1-[5-[5-(difluoromethyl)-6,8-difluoropyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 5-(difluoromethyl)-6,8-difluoro-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;5-[4-[2-[1-[5-[5-(difluoromethyl)-6,8-difluoropyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]isoindole-1,3-dione is Fc1ccc(-c2c(F)cc3c4cnccc4n(C(F)F)c3c2F)cn1.O=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCN(c6ccc(-c7c(F)cc8c9cnccc9n(C(F)F)c8c7F)cn6)CC5)CC4)cc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCNCC5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-(difluoromethyl)-6,8-difluoro-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;5-[4-[2-[1-[5-[5-(difluoromethyl)-6,8-difluoropyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is HJUSFOXUHNCEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F4N8O4.C24H31N5O4.C17H8F5N3/c42-30-20-27-29-22-46-11-7-31(29)52(41(44)45)37(27)36(43)35(30)24-1-5-33(47-21-24)51-13-9-23(10-14-51)8-12-49-15-17-50(18-16-49)25-2-3-26-28(19-25)40(57)53(39(26)56)32-4-6-34(54)48-38(32)55;30-21-4-3-20(22(31)26-21)29-23(32)18-2-1-17(15-19(18)24(29)33)28-13-11-27(12-14-28)10-7-16-5-8-25-9-6-16;18-11-5-9-10-7-23-4-3-12(10)25(17(21)22)16(9)15(20)14(11)8-1-2-13(19)24-6-8/h1-3,5,7,11,19-23,32,41H,4,6,8-10,12-18H2,(H,48,54,55);1-2,15-16,20,25H,3-14H2,(H,26,30,31);1-7,17H.
What are the key properties of 5-(difluoromethyl)-6,8-difluoro-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;5-[4-[2-[1-[5-[5-(difluoromethyl)-6,8-difluoropyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]isoindole-1,3-dione?
5-(difluoromethyl)-6,8-difluoro-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;5-[4-[2-[1-[5-[5-(difluoromethyl)-6,8-difluoropyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 1585.60 g/mol, XLogP of 11.42, 15 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-6,8-difluoro-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;5-[4-[2-[1-[5-[5-(difluoromethyl)-6,8-difluoropyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 167582717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).