3-[6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)-1-(1,1-dihydroxythietan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C30H32FN5O6S — CID 170161305

IUPAC3-[6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)-1-(1,1-dihydroxythietan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(ccc(-c4cc(CN5CC6COCC6C5)c5ccn(C6CS(O)(O)C6)c5n4)c3F)C2=O)C(=O)N1
InChIInChI=1S/C30H32FN5O6S/c31-27-22(2-1-21-23(27)11-36(30(21)39)25-3-4-26(37)33-29(25)38)24-7-16(8-34-9-17-12-42-13-18(17)10-34)20-5-6-35(28(20)32-24)19-14-43(40,41)15-19/h1-2,5-7,17-19,25,40-41H,3-4,8-15H2,(H,33,37,38)
InChIKeyDURVJHCFSZJDMK-UHFFFAOYSA-N
MW609.68 g/mol
LogP2.99
Rot. Bonds5

About 3-[6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)-1-(1,1-dihydroxythietan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)-1-(1,1-dihydroxythietan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170161305) has the molecular formula C30H32FN5O6S and a molecular weight of 609.68 g/mol. Its IUPAC name is 3-[6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)-1-(1,1-dihydroxythietan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)-1-(1,1-dihydroxythietan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170161305
Molecular FormulaC30H32FN5O6S
Molecular Weight609.68 g/mol
Exact Mass609.21
IUPAC Name3-[6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)-1-(1,1-dihydroxythietan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(ccc(-c4cc(CN5CC6COCC6C5)c5ccn(C6CS(O)(O)C6)c5n4)c3F)C2=O)C(=O)N1
InChIInChI=1S/C30H32FN5O6S/c31-27-22(2-1-21-23(27)11-36(30(21)39)25-3-4-26(37)33-29(25)38)24-7-16(8-34-9-17-12-42-13-18(17)10-34)20-5-6-35(28(20)32-24)19-14-43(40,41)15-19/h1-2,5-7,17-19,25,40-41H,3-4,8-15H2,(H,33,37,38)
InChIKeyDURVJHCFSZJDMK-UHFFFAOYSA-N
XLogP2.99
TPSA137.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.68
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)-1-(1,1-dihydroxythietan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[6-[1-(1,1-dihydroxythietan-3-yl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170160661
3-[6-[1-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206242
3-[6-[1-cyclopropyl-4-[(3-hydroxyazetidin-1-yl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206435
3-[6-[5-chloro-1-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206861
2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]acetic acid
CID 176908233
3-[6-[4-(3-oxa-7-azabicyclo[3.3.1]nonan-7-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206815
3-[6-[7-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206480
3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206080
3-[6-[4-(azepan-1-ylmethyl)-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206874
4-cyclopropyl-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]benzamide
CID 177262442
4-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]benzamide
CID 177262387
N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dimethoxybenzamide
CID 177262422

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)-1-(1,1-dihydroxythietan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)-1-(1,1-dihydroxythietan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170161305) is 3-[6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)-1-(1,1-dihydroxythietan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)-1-(1,1-dihydroxythietan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)-1-(1,1-dihydroxythietan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(ccc(-c4cc(CN5CC6COCC6C5)c5ccn(C6CS(O)(O)C6)c5n4)c3F)C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)-1-(1,1-dihydroxythietan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DURVJHCFSZJDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O6S/c31-27-22(2-1-21-23(27)11-36(30(21)39)25-3-4-26(37)33-29(25)38)24-7-16(8-34-9-17-12-42-13-18(17)10-34)20-5-6-35(28(20)32-24)19-14-43(40,41)15-19/h1-2,5-7,17-19,25,40-41H,3-4,8-15H2,(H,33,37,38).
What are the key properties of 3-[6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)-1-(1,1-dihydroxythietan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)-1-(1,1-dihydroxythietan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 609.68 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)-1-(1,1-dihydroxythietan-3-yl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170161305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).