5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyridine-3-carbonitrile;5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-(2-oxoethyl)piperidin-1-yl]pyridine-3-carbonitrile;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione

C84H82F4N18O7 — CID 167548979

About 5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyridine-3-carbonitrile;5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-(2-oxoethyl)piperidin-1-yl]pyridine-3-carbonitrile;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione

5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyridine-3-carbonitrile;5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-(2-oxoethyl)piperidin-1-yl]pyridine-3-carbonitrile;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione (PubChem CID 167548979) has the molecular formula C84H82F4N18O7 and a molecular weight of 1531.69 g/mol. Its IUPAC name is 5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyridine-3-carbonitrile;5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-(2-oxoethyl)piperidin-1-yl]pyridine-3-carbonitrile;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione.

Molecular Properties

• Compound Name: 5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyridine-3-carbonitrile;5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-(2-oxoethyl)piperidin-1-yl]pyridine-3-carbonitrile;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
• PubChem CID: 167548979
• Molecular Formula: C84H82F4N18O7
• Molecular Weight: 1531.69 g/mol
• Exact Mass: 1530.65
• IUPAC Name: 5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyridine-3-carbonitrile;5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-(2-oxoethyl)piperidin-1-yl]pyridine-3-carbonitrile;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
• SMILES: N#Cc1cc(-c2ccc3c4cnccc4n(C(F)F)c3c2)cnc1N1CCC(CC=O)CC1.N#Cc1cc(-c2ccc3c4cnccc4n(C(F)F)c3c2)cnc1N1CCC(CCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.O=C1CCC(N2Cc3cc(N4CCNCC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C42H41F2N9O3.C25H21F2N5O.C17H20N4O3/c43-42(44)53-35-7-11-46-24-34(35)33-3-1-27(21-37(33)53)29-19-28(22-45)39(47-23-29)51-13-9-26(10-14-51)8-12-49-15-17-50(18-16-49)31-2-4-32-30(20-31)25-52(41(32)56)36-5-6-38(54)48-40(36)55;26-25(27)32-22-3-7-29-15-21(22)20-2-1-17(12-23(20)32)19-11-18(13-28)24(30-14-19)31-8-4-16(5-9-31)6-10-33;22-15-4-3-14(16(23)19-15)21-10-11-9-12(1-2-13(11)17(21)24)20-7-5-18-6-8-20/h1-4,7,11,19-21,23-24,26,36,42H,5-6,8-10,12-18,25H2,(H,48,54,55);1-3,7,10-12,14-16,25H,4-6,8-9H2;1-2,9,14,18H,3-8,10H2,(H,19,22,23)
• InChIKey: CDYTXEIZYARSEL-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 287.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1531.69
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyridine-3-carbonitrile;5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-(2-oxoethyl)piperidin-1-yl]pyridine-3-carbonitrile;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione?

The IUPAC name of 5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyridine-3-carbonitrile;5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-(2-oxoethyl)piperidin-1-yl]pyridine-3-carbonitrile;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione (CID 167548979) is 5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyridine-3-carbonitrile;5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-(2-oxoethyl)piperidin-1-yl]pyridine-3-carbonitrile;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione.

What is the SMILES notation for 5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyridine-3-carbonitrile;5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-(2-oxoethyl)piperidin-1-yl]pyridine-3-carbonitrile;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione?

The canonical SMILES for 5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyridine-3-carbonitrile;5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-(2-oxoethyl)piperidin-1-yl]pyridine-3-carbonitrile;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione is N#Cc1cc(-c2ccc3c4cnccc4n(C(F)F)c3c2)cnc1N1CCC(CC=O)CC1.N#Cc1cc(-c2ccc3c4cnccc4n(C(F)F)c3c2)cnc1N1CCC(CCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.O=C1CCC(N2Cc3cc(N4CCNCC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyridine-3-carbonitrile;5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-(2-oxoethyl)piperidin-1-yl]pyridine-3-carbonitrile;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione?

The InChIKey is CDYTXEIZYARSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41F2N9O3.C25H21F2N5O.C17H20N4O3/c43-42(44)53-35-7-11-46-24-34(35)33-3-1-27(21-37(33)53)29-19-28(22-45)39(47-23-29)51-13-9-26(10-14-51)8-12-49-15-17-50(18-16-49)31-2-4-32-30(20-31)25-52(41(32)56)36-5-6-38(54)48-40(36)55;26-25(27)32-22-3-7-29-15-21(22)20-2-1-17(12-23(20)32)19-11-18(13-28)24(30-14-19)31-8-4-16(5-9-31)6-10-33;22-15-4-3-14(16(23)19-15)21-10-11-9-12(1-2-13(11)17(21)24)20-7-5-18-6-8-20/h1-4,7,11,19-21,23-24,26,36,42H,5-6,8-10,12-18,25H2,(H,48,54,55);1-3,7,10-12,14-16,25H,4-6,8-9H2;1-2,9,14,18H,3-8,10H2,(H,19,22,23).

What are the key properties of 5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyridine-3-carbonitrile;5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-(2-oxoethyl)piperidin-1-yl]pyridine-3-carbonitrile;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione?

5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyridine-3-carbonitrile;5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-(2-oxoethyl)piperidin-1-yl]pyridine-3-carbonitrile;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione has a molecular weight of 1531.69 g/mol, XLogP of 10.89, 15 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyridine-3-carbonitrile;5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-[4-(2-oxoethyl)piperidin-1-yl]pyridine-3-carbonitrile;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 167548979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).