(3R)-N-[3-[5-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

About (3R)-N-[3-[5-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[3-[5-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 162741504) has the molecular formula C43H41F3N8O7S and a molecular weight of 870.91 g/mol. Its IUPAC name is (3R)-N-[3-[5-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]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-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
PubChem CID	162741504
Molecular Formula	C43H41F3N8O7S
Molecular Weight	870.91 g/mol
Exact Mass	870.28
IUPAC Name	(3R)-N-[3-[5-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILES	O=C1CCC(N2Cc3cc(OCCN4CCN(c5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CC[C@@H](F)C9)c8F)c7c6)cc5)CC4)ccc3C2=O)C(=O)N1
InChI	InChI=1S/C43H41F3N8O7S/c44-28-11-12-53(24-28)62(59,60)50-35-8-7-34(45)38(39(35)46)40(56)33-22-48-41-32(33)20-26(21-47-41)25-1-3-29(4-2-25)52-15-13-51(14-16-52)17-18-61-30-5-6-31-27(19-30)23-54(43(31)58)36-9-10-37(55)49-42(36)57/h1-8,19-22,28,36,50H,9-18,23-24H2,(H,47,48)(H,49,55,57)/t28-,36?/m1/s1
InChIKey	OWNJOQNLAWYOCH-CVDXLTRCSA-N
XLogP	4.40
TPSA	177.35 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	12
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	870.91
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[5-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]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-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 162741504) is (3R)-N-[3-[5-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]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-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]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-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is O=C1CCC(N2Cc3cc(OCCN4CCN(c5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CC[C@@H](F)C9)c8F)c7c6)cc5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of (3R)-N-[3-[5-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is OWNJOQNLAWYOCH-CVDXLTRCSA-N. The full InChI is InChI=1S/C43H41F3N8O7S/c44-28-11-12-53(24-28)62(59,60)50-35-8-7-34(45)38(39(35)46)40(56)33-22-48-41-32(33)20-26(21-47-41)25-1-3-29(4-2-25)52-15-13-51(14-16-52)17-18-61-30-5-6-31-27(19-30)23-54(43(31)58)36-9-10-37(55)49-42(36)57/h1-8,19-22,28,36,50H,9-18,23-24H2,(H,47,48)(H,49,55,57)/t28-,36?/m1/s1.

What are the key properties of (3R)-N-[3-[5-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

(3R)-N-[3-[5-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 870.91 g/mol, XLogP of 4.40, 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-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 162741504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).