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

C45H44F3N7O7S — CID 162741556

IUPAC(3R)-N-[3-[5-[4-[1-[(3R)-3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESO=C1CC[C@@H](N2Cc3cc([C@H](O)CCN4CCC(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/C45H44F3N7O7S/c46-31-13-18-54(24-31)63(61,62)52-36-8-7-35(47)40(41(36)48)42(58)34-22-50-43-33(34)20-29(21-49-43)26-3-1-25(2-4-26)27-11-15-53(16-12-27)17-14-38(56)28-5-6-32-30(19-28)23-55(45(32)60)37-9-10-39(57)51-44(37)59/h1-8,19-22,27,31,37-38,52,56H,9-18,23-24H2,(H,49,50)(H,51,57,59)/t31-,37-,38-/m1/s1
InChIKeyHLYVILFDWPKIKA-XSZHGOEFSA-N
MW883.95 g/mol
LogP5.50
Rot. Bonds12

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

(3R)-N-[3-[5-[4-[1-[(3R)-3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 162741556) has the molecular formula C45H44F3N7O7S and a molecular weight of 883.95 g/mol. Its IUPAC name is (3R)-N-[3-[5-[4-[1-[(3R)-3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]piperidin-4-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-[1-[(3R)-3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
PubChem CID162741556
Molecular FormulaC45H44F3N7O7S
Molecular Weight883.95 g/mol
Exact Mass883.30
IUPAC Name(3R)-N-[3-[5-[4-[1-[(3R)-3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESO=C1CC[C@@H](N2Cc3cc([C@H](O)CCN4CCC(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/C45H44F3N7O7S/c46-31-13-18-54(24-31)63(61,62)52-36-8-7-35(47)40(41(36)48)42(58)34-22-50-43-33(34)20-29(21-49-43)26-3-1-25(2-4-26)27-11-15-53(16-12-27)17-14-38(56)28-5-6-32-30(19-28)23-55(45(32)60)37-9-10-39(57)51-44(37)59/h1-8,19-22,27,31,37-38,52,56H,9-18,23-24H2,(H,49,50)(H,51,57,59)/t31-,37-,38-/m1/s1
InChIKeyHLYVILFDWPKIKA-XSZHGOEFSA-N
XLogP5.50
TPSA185.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.95
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R)-N-[3-[5-[4-[1-[(3R)-3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]piperidin-4-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-[1-[(3R)-3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]piperidin-4-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-[1-[(3R)-3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 162741556) is (3R)-N-[3-[5-[4-[1-[(3R)-3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]piperidin-4-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-[1-[(3R)-3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]piperidin-4-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-[1-[(3R)-3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is O=C1CC[C@@H](N2Cc3cc([C@H](O)CCN4CCC(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-[1-[(3R)-3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The InChIKey is HLYVILFDWPKIKA-XSZHGOEFSA-N. The full InChI is InChI=1S/C45H44F3N7O7S/c46-31-13-18-54(24-31)63(61,62)52-36-8-7-35(47)40(41(36)48)42(58)34-22-50-43-33(34)20-29(21-49-43)26-3-1-25(2-4-26)27-11-15-53(16-12-27)17-14-38(56)28-5-6-32-30(19-28)23-55(45(32)60)37-9-10-39(57)51-44(37)59/h1-8,19-22,27,31,37-38,52,56H,9-18,23-24H2,(H,49,50)(H,51,57,59)/t31-,37-,38-/m1/s1.
What are the key properties of (3R)-N-[3-[5-[4-[1-[(3R)-3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
(3R)-N-[3-[5-[4-[1-[(3R)-3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 883.95 g/mol, XLogP of 5.50, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-[5-[4-[1-[(3R)-3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3-hydroxypropyl]piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 162741556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).