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

C42H41F2N9O3 — CID 165371058

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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 165371058) has the molecular formula C42H41F2N9O3 and a molecular weight of 757.85 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.

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
• PubChem CID: 165371058
• Molecular Formula: C42H41F2N9O3
• Molecular Weight: 757.85 g/mol
• Exact Mass: 757.33
• 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
• SMILES: N#Cc1cc(-c2ccc3c4cnccc4n(C(F)F)c3c2)cnc1N1CCC(CCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C42H41F2N9O3/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/h1-4,7,11,19-21,23-24,26,36,42H,5-6,8-10,12-18,25H2,(H,48,54,55)
• InChIKey: BAAGRPCSVONTSW-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 130.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.85
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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?

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 (CID 165371058) 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.

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?

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 is N#Cc1cc(-c2ccc3c4cnccc4n(C(F)F)c3c2)cnc1N1CCC(CCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

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?

The InChIKey is BAAGRPCSVONTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41F2N9O3/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/h1-4,7,11,19-21,23-24,26,36,42H,5-6,8-10,12-18,25H2,(H,48,54,55).

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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 757.85 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 165371058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).