[3-[2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate

C27H30ClF4N5O5 — CID 176718141

About [3-[2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate

[3-[2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate (PubChem CID 176718141) has the molecular formula C27H30ClF4N5O5 and a molecular weight of 616.01 g/mol. Its IUPAC name is [3-[2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: [3-[2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate
• PubChem CID: 176718141
• Molecular Formula: C27H30ClF4N5O5
• Molecular Weight: 616.01 g/mol
• Exact Mass: 615.19
• IUPAC Name: [3-[2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate
• SMILES: O=C1CCC(N2Cc3c(Cl)cc(CNC(=O)OC4CC(N5C6CCCNC6CC5C(F)(F)F)C4)c(F)c3C2=O)C(=O)N1
• InChI: InChI=1S/C27H30ClF4N5O5/c28-16-6-12(23(29)22-15(16)11-36(25(22)40)19-3-4-21(38)35-24(19)39)10-34-26(41)42-14-7-13(8-14)37-18-2-1-5-33-17(18)9-20(37)27(30,31)32/h6,13-14,17-20,33H,1-5,7-11H2,(H,34,41)(H,35,38,39)
• InChIKey: DJSADIFBNSFURA-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.01
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate?

The IUPAC name of [3-[2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate (CID 176718141) is [3-[2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate.

What is the SMILES notation for [3-[2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate?

The canonical SMILES for [3-[2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate is O=C1CCC(N2Cc3c(Cl)cc(CNC(=O)OC4CC(N5C6CCCNC6CC5C(F)(F)F)C4)c(F)c3C2=O)C(=O)N1.

What is the InChIKey of [3-[2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate?

The InChIKey is DJSADIFBNSFURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF4N5O5/c28-16-6-12(23(29)22-15(16)11-36(25(22)40)19-3-4-21(38)35-24(19)39)10-34-26(41)42-14-7-13(8-14)37-18-2-1-5-33-17(18)9-20(37)27(30,31)32/h6,13-14,17-20,33H,1-5,7-11H2,(H,34,41)(H,35,38,39).

What are the key properties of [3-[2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate?

[3-[2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate has a molecular weight of 616.01 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate is sourced from PubChem (CID 176718141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).