(3R)-N-[3-[5-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

C39H31F3N6O9S — CID 135147144

IUPAC(3R)-N-[3-[5-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESO=C1CCC(N2C(=O)c3ccc(OCCOc4ccc(-c5cnc6[nH]cc(C(=O)c7c(F)ccc(NS(=O)(=O)N8CC[C@@H](F)C8)c7F)c6c5)cc4)cc3C2=O)C(=O)N1
InChIInChI=1S/C39H31F3N6O9S/c40-22-11-12-47(19-22)58(54,55)46-30-8-7-29(41)33(34(30)42)35(50)28-18-44-36-26(28)15-21(17-43-36)20-1-3-23(4-2-20)56-13-14-57-24-5-6-25-27(16-24)39(53)48(38(25)52)31-9-10-32(49)45-37(31)51/h1-8,15-18,22,31,46H,9-14,19H2,(H,43,44)(H,45,49,51)/t22-,31?/m1/s1
InChIKeyKVALRWDKBFEPJG-HJZHLRNFSA-N
MW816.77 g/mol
LogP4.30
Rot. Bonds12

About (3R)-N-[3-[5-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[3-[5-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 135147144) has the molecular formula C39H31F3N6O9S and a molecular weight of 816.77 g/mol. Its IUPAC name is (3R)-N-[3-[5-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(3R)-N-[3-[5-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
PubChem CID135147144
Molecular FormulaC39H31F3N6O9S
Molecular Weight816.77 g/mol
Exact Mass816.18
IUPAC Name(3R)-N-[3-[5-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESO=C1CCC(N2C(=O)c3ccc(OCCOc4ccc(-c5cnc6[nH]cc(C(=O)c7c(F)ccc(NS(=O)(=O)N8CC[C@@H](F)C8)c7F)c6c5)cc4)cc3C2=O)C(=O)N1
InChIInChI=1S/C39H31F3N6O9S/c40-22-11-12-47(19-22)58(54,55)46-30-8-7-29(41)33(34(30)42)35(50)28-18-44-36-26(28)15-21(17-43-36)20-1-3-23(4-2-20)56-13-14-57-24-5-6-25-27(16-24)39(53)48(38(25)52)31-9-10-32(49)45-37(31)51/h1-8,15-18,22,31,46H,9-14,19H2,(H,43,44)(H,45,49,51)/t22-,31?/m1/s1
InChIKeyKVALRWDKBFEPJG-HJZHLRNFSA-N
XLogP4.30
TPSA197.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500816.77
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R)-N-[3-[5-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[5-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The IUPAC name of (3R)-N-[3-[5-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 135147144) is (3R)-N-[3-[5-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.
What is the SMILES notation for (3R)-N-[3-[5-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The canonical SMILES for (3R)-N-[3-[5-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is O=C1CCC(N2C(=O)c3ccc(OCCOc4ccc(-c5cnc6[nH]cc(C(=O)c7c(F)ccc(NS(=O)(=O)N8CC[C@@H](F)C8)c7F)c6c5)cc4)cc3C2=O)C(=O)N1.
What is the InChIKey of (3R)-N-[3-[5-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The InChIKey is KVALRWDKBFEPJG-HJZHLRNFSA-N. The full InChI is InChI=1S/C39H31F3N6O9S/c40-22-11-12-47(19-22)58(54,55)46-30-8-7-29(41)33(34(30)42)35(50)28-18-44-36-26(28)15-21(17-43-36)20-1-3-23(4-2-20)56-13-14-57-24-5-6-25-27(16-24)39(53)48(38(25)52)31-9-10-32(49)45-37(31)51/h1-8,15-18,22,31,46H,9-14,19H2,(H,43,44)(H,45,49,51)/t22-,31?/m1/s1.
What are the key properties of (3R)-N-[3-[5-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
(3R)-N-[3-[5-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 816.77 g/mol, XLogP of 4.30, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-[5-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 135147144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).