(3R)-N-[2,4-difluoro-3-[5-[4-[[(3R)-1-[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide

C44H41F3N6O6S — CID 163627437

About (3R)-N-[2,4-difluoro-3-[5-[4-[[(3R)-1-[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[2,4-difluoro-3-[5-[4-[[(3R)-1-[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 163627437) has the molecular formula C44H41F3N6O6S and a molecular weight of 838.91 g/mol. Its IUPAC name is (3R)-N-[2,4-difluoro-3-[5-[4-[[(3R)-1-[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: (3R)-N-[2,4-difluoro-3-[5-[4-[[(3R)-1-[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 163627437
• Molecular Formula: C44H41F3N6O6S
• Molecular Weight: 838.91 g/mol
• Exact Mass: 838.28
• IUPAC Name: (3R)-N-[2,4-difluoro-3-[5-[4-[[(3R)-1-[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: C=C1CCC(N2Cc3cc(N4CC[C@@H](COc5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CC[C@@H](F)C9)c8F)c7c6)cc5)C4)ccc3C2=O)C(=O)C1
• InChI: InChI=1S/C44H41F3N6O6S/c1-25-2-11-38(39(54)16-25)53-22-29-17-31(5-8-33(29)44(53)56)51-14-12-26(21-51)24-59-32-6-3-27(4-7-32)28-18-34-35(20-49-43(34)48-19-28)42(55)40-36(46)9-10-37(41(40)47)50-60(57,58)52-15-13-30(45)23-52/h3-10,17-20,26,30,38,50H,1-2,11-16,21-24H2,(H,48,49)/t26-,30-,38?/m1/s1
• InChIKey: JRWGIXPKJYIHJY-AIKCRYSSSA-N
• XLogP: 6.98
• TPSA: 145.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.91
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2,4-difluoro-3-[5-[4-[[(3R)-1-[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of (3R)-N-[2,4-difluoro-3-[5-[4-[[(3R)-1-[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 163627437) is (3R)-N-[2,4-difluoro-3-[5-[4-[[(3R)-1-[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide.

What is the SMILES notation for (3R)-N-[2,4-difluoro-3-[5-[4-[[(3R)-1-[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for (3R)-N-[2,4-difluoro-3-[5-[4-[[(3R)-1-[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide is C=C1CCC(N2Cc3cc(N4CC[C@@H](COc5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CC[C@@H](F)C9)c8F)c7c6)cc5)C4)ccc3C2=O)C(=O)C1.

What is the InChIKey of (3R)-N-[2,4-difluoro-3-[5-[4-[[(3R)-1-[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is JRWGIXPKJYIHJY-AIKCRYSSSA-N. The full InChI is InChI=1S/C44H41F3N6O6S/c1-25-2-11-38(39(54)16-25)53-22-29-17-31(5-8-33(29)44(53)56)51-14-12-26(21-51)24-59-32-6-3-27(4-7-32)28-18-34-35(20-49-43(34)48-19-28)42(55)40-36(46)9-10-37(41(40)47)50-60(57,58)52-15-13-30(45)23-52/h3-10,17-20,26,30,38,50H,1-2,11-16,21-24H2,(H,48,49)/t26-,30-,38?/m1/s1.

What are the key properties of (3R)-N-[2,4-difluoro-3-[5-[4-[[(3R)-1-[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

(3R)-N-[2,4-difluoro-3-[5-[4-[[(3R)-1-[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 838.91 g/mol, XLogP of 6.98, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2,4-difluoro-3-[5-[4-[[(3R)-1-[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 163627437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).