5-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C44H41F3N8O4 — CID 172712991

About 5-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 172712991) has the molecular formula C44H41F3N8O4 and a molecular weight of 802.86 g/mol. Its IUPAC name is 5-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 172712991
• Molecular Formula: C44H41F3N8O4
• Molecular Weight: 802.86 g/mol
• Exact Mass: 802.32
• IUPAC Name: 5-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(C#CCN4CCN(CCC5CCN(c6ncc(-c7ccc8c9cnccc9n(C(F)F)c8c7)cc6F)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C44H41F3N8O4/c45-35-23-30(29-4-6-31-34-26-48-13-9-36(34)54(44(46)47)38(31)24-29)25-49-40(35)53-16-11-27(12-17-53)10-15-52-20-18-51(19-21-52)14-1-2-28-3-5-32-33(22-28)43(59)55(42(32)58)37-7-8-39(56)50-41(37)57/h3-6,9,13,22-27,37,44H,7-8,10-12,14-21H2,(H,50,56,57)
• InChIKey: FMJPXTVGULWUDZ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 123.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.86
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 172712991) is 5-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(C#CCN4CCN(CCC5CCN(c6ncc(-c7ccc8c9cnccc9n(C(F)F)c8c7)cc6F)CC5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is FMJPXTVGULWUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41F3N8O4/c45-35-23-30(29-4-6-31-34-26-48-13-9-36(34)54(44(46)47)38(31)24-29)25-49-40(35)53-16-11-27(12-17-53)10-15-52-20-18-51(19-21-52)14-1-2-28-3-5-32-33(22-28)43(59)55(42(32)58)37-7-8-39(56)50-41(37)57/h3-6,9,13,22-27,37,44H,7-8,10-12,14-21H2,(H,50,56,57).

What are the key properties of 5-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 802.86 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 172712991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).