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

C44H43F3N8O7S — CID 146502045

IUPAC(3R)-N-[3-[5-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESO=C1CCC(N2Cc3cc(C(O)CCN4CCN(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
InChIInChI=1S/C44H43F3N8O7S/c45-29-11-14-54(24-29)63(61,62)51-35-8-7-34(46)39(40(35)47)41(58)33-22-49-42-32(33)20-27(21-48-42)25-1-4-30(5-2-25)53-17-15-52(16-18-53)13-12-37(56)26-3-6-31-28(19-26)23-55(44(31)60)36-9-10-38(57)50-43(36)59/h1-8,19-22,29,36-37,51,56H,9-18,23-24H2,(H,48,49)(H,50,57,59)/t29-,36?,37?/m1/s1
InChIKeyZSCRLBDWPZNUBA-RNFAWMCPSA-N
MW884.94 g/mol
LogP4.45
Rot. Bonds12

About (3R)-N-[3-[5-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 146502045) has the molecular formula C44H43F3N8O7S and a molecular weight of 884.94 g/mol. Its IUPAC name is (3R)-N-[3-[5-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
PubChem CID146502045
Molecular FormulaC44H43F3N8O7S
Molecular Weight884.94 g/mol
Exact Mass884.29
IUPAC Name(3R)-N-[3-[5-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESO=C1CCC(N2Cc3cc(C(O)CCN4CCN(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
InChIInChI=1S/C44H43F3N8O7S/c45-29-11-14-54(24-29)63(61,62)51-35-8-7-34(46)39(40(35)47)41(58)33-22-49-42-32(33)20-27(21-48-42)25-1-4-30(5-2-25)53-17-15-52(16-18-53)13-12-37(56)26-3-6-31-28(19-26)23-55(44(31)60)36-9-10-38(57)50-43(36)59/h1-8,19-22,29,36-37,51,56H,9-18,23-24H2,(H,48,49)(H,50,57,59)/t29-,36?,37?/m1/s1
InChIKeyZSCRLBDWPZNUBA-RNFAWMCPSA-N
XLogP4.45
TPSA188.35 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500884.94
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R)-N-[3-[5-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]piperazin-1-yl]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-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 146502045) is (3R)-N-[3-[5-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is O=C1CCC(N2Cc3cc(C(O)CCN4CCN(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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The InChIKey is ZSCRLBDWPZNUBA-RNFAWMCPSA-N. The full InChI is InChI=1S/C44H43F3N8O7S/c45-29-11-14-54(24-29)63(61,62)51-35-8-7-34(46)39(40(35)47)41(58)33-22-49-42-32(33)20-27(21-48-42)25-1-4-30(5-2-25)53-17-15-52(16-18-53)13-12-37(56)26-3-6-31-28(19-26)23-55(44(31)60)36-9-10-38(57)50-43(36)59/h1-8,19-22,29,36-37,51,56H,9-18,23-24H2,(H,48,49)(H,50,57,59)/t29-,36?,37?/m1/s1.
What are the key properties of (3R)-N-[3-[5-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 884.94 g/mol, XLogP of 4.45, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-[5-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 146502045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).