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

C47H49F3N6O13S — CID 135173711

IUPAC(3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[2-[2-[2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESO=C1CCC(N2C(=O)c3ccc(OCCOCCOCCOCCOCCOc4ccc(-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/C47H49F3N6O13S/c48-30-11-12-55(27-30)70(62,63)54-38-8-7-37(49)41(42(38)50)43(58)36-26-52-44-34(36)23-29(25-51-44)28-1-3-31(4-2-28)68-21-19-66-17-15-64-13-14-65-16-18-67-20-22-69-32-5-6-33-35(24-32)47(61)56(46(33)60)39-9-10-40(57)53-45(39)59/h1-8,23-26,30,39,45,54,59H,9-22,27H2,(H,51,52)(H,53,57)/t30-,39?,45?/m1/s1
InChIKeyBCMJFWYIMFLHJN-RIOKSHBASA-N
MW995.00 g/mol
LogP4.16
Rot. Bonds24

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

(3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[2-[2-[2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 135173711) has the molecular formula C47H49F3N6O13S and a molecular weight of 995.00 g/mol. Its IUPAC name is (3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[2-[2-[2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
PubChem CID135173711
Molecular FormulaC47H49F3N6O13S
Molecular Weight995.00 g/mol
Exact Mass994.30
IUPAC Name(3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[2-[2-[2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESO=C1CCC(N2C(=O)c3ccc(OCCOCCOCCOCCOCCOc4ccc(-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/C47H49F3N6O13S/c48-30-11-12-55(27-30)70(62,63)54-38-8-7-37(49)41(42(38)50)43(58)36-26-52-44-34(36)23-29(25-51-44)28-1-3-31(4-2-28)68-21-19-66-17-15-64-13-14-65-16-18-67-20-22-69-32-5-6-33-35(24-32)47(61)56(46(33)60)39-9-10-40(57)53-45(39)59/h1-8,23-26,30,39,45,54,59H,9-22,27H2,(H,51,52)(H,53,57)/t30-,39?,45?/m1/s1
InChIKeyBCMJFWYIMFLHJN-RIOKSHBASA-N
XLogP4.16
TPSA237.25 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.00
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[2-[2-[2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 135173711) is (3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[2-[2-[2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide is O=C1CCC(N2C(=O)c3ccc(OCCOCCOCCOCCOCCOc4ccc(-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-[2,4-difluoro-3-[5-[4-[2-[2-[2-[2-[2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?
The InChIKey is BCMJFWYIMFLHJN-RIOKSHBASA-N. The full InChI is InChI=1S/C47H49F3N6O13S/c48-30-11-12-55(27-30)70(62,63)54-38-8-7-37(49)41(42(38)50)43(58)36-26-52-44-34(36)23-29(25-51-44)28-1-3-31(4-2-28)68-21-19-66-17-15-64-13-14-65-16-18-67-20-22-69-32-5-6-33-35(24-32)47(61)56(46(33)60)39-9-10-40(57)53-45(39)59/h1-8,23-26,30,39,45,54,59H,9-22,27H2,(H,51,52)(H,53,57)/t30-,39?,45?/m1/s1.
What are the key properties of (3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[2-[2-[2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?
(3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[2-[2-[2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 995.00 g/mol, XLogP of 4.16, 24 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[2-[2-[2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 135173711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).