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

C42H39F5N8O4 — CID 165371271

IUPAC5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCN(c6ncc(-c7ccc8c9cnccc9n(C(F)F)c8c7)cc6C(F)(F)F)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C42H39F5N8O4/c43-41(44)54-33-7-11-48-23-31(33)28-3-1-25(20-35(28)54)26-19-32(42(45,46)47)37(49-22-26)53-13-9-24(10-14-53)8-12-51-15-17-52(18-16-51)27-2-4-29-30(21-27)40(59)55(39(29)58)34-5-6-36(56)50-38(34)57/h1-4,7,11,19-24,34,41H,5-6,8-10,12-18H2,(H,50,56,57)
InChIKeyHKZIGTUCOLGBHQ-UHFFFAOYSA-N
MW814.82 g/mol
LogP6.50
Rot. Bonds8

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

5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 165371271) has the molecular formula C42H39F5N8O4 and a molecular weight of 814.82 g/mol. Its IUPAC name is 5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID165371271
Molecular FormulaC42H39F5N8O4
Molecular Weight814.82 g/mol
Exact Mass814.30
IUPAC Name5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCN(c6ncc(-c7ccc8c9cnccc9n(C(F)F)c8c7)cc6C(F)(F)F)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C42H39F5N8O4/c43-41(44)54-33-7-11-48-23-31(33)28-3-1-25(20-35(28)54)26-19-32(42(45,46)47)37(49-22-26)53-13-9-24(10-14-53)8-12-51-15-17-52(18-16-51)27-2-4-29-30(21-27)40(59)55(39(29)58)34-5-6-36(56)50-38(34)57/h1-4,7,11,19-24,34,41H,5-6,8-10,12-18H2,(H,50,56,57)
InChIKeyHKZIGTUCOLGBHQ-UHFFFAOYSA-N
XLogP6.50
TPSA123.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.82
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 165371271) is 5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCN(c6ncc(-c7ccc8c9cnccc9n(C(F)F)c8c7)cc6C(F)(F)F)CC5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is HKZIGTUCOLGBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39F5N8O4/c43-41(44)54-33-7-11-48-23-31(33)28-3-1-25(20-35(28)54)26-19-32(42(45,46)47)37(49-22-26)53-13-9-24(10-14-53)8-12-51-15-17-52(18-16-51)27-2-4-29-30(21-27)40(59)55(39(29)58)34-5-6-36(56)50-38(34)57/h1-4,7,11,19-24,34,41H,5-6,8-10,12-18H2,(H,50,56,57).
What are the key properties of 5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 814.82 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[1-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 165371271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).