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

C46H46F3N7O8S — CID 166841344

IUPAC(3R)-N-[3-[5-[4-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorocyclopentane-1-sulfonamide
SMILESO=C1CCC(N2Cc3cc(OCCN4CCN(CCOc5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)C9CC[C@@H](F)C9)c8F)c7c6)cc5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C46H46F3N7O8S/c47-30-3-7-33(23-30)65(61,62)53-38-10-9-37(48)41(42(38)49)43(58)36-25-51-44-35(36)22-28(24-50-44)27-1-4-31(5-2-27)63-19-17-54-13-15-55(16-14-54)18-20-64-32-6-8-34-29(21-32)26-56(46(34)60)39-11-12-40(57)52-45(39)59/h1-2,4-6,8-10,21-22,24-25,30,33,39,53H,3,7,11-20,23,26H2,(H,50,51)(H,52,57,59)/t30-,33?,39?/m1/s1
InChIKeyYNPVDGRPKRHMNS-LCBZUILQSA-N
MW913.98 g/mol
LogP5.21
Rot. Bonds15

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

(3R)-N-[3-[5-[4-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorocyclopentane-1-sulfonamide (PubChem CID 166841344) has the molecular formula C46H46F3N7O8S and a molecular weight of 913.98 g/mol. Its IUPAC name is (3R)-N-[3-[5-[4-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorocyclopentane-1-sulfonamide.

Molecular Properties

Compound Name(3R)-N-[3-[5-[4-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorocyclopentane-1-sulfonamide
PubChem CID166841344
Molecular FormulaC46H46F3N7O8S
Molecular Weight913.98 g/mol
Exact Mass913.31
IUPAC Name(3R)-N-[3-[5-[4-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorocyclopentane-1-sulfonamide
SMILESO=C1CCC(N2Cc3cc(OCCN4CCN(CCOc5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)C9CC[C@@H](F)C9)c8F)c7c6)cc5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C46H46F3N7O8S/c47-30-3-7-33(23-30)65(61,62)53-38-10-9-37(48)41(42(38)49)43(58)36-25-51-44-35(36)22-28(24-50-44)27-1-4-31(5-2-27)63-19-17-54-13-15-55(16-14-54)18-20-64-32-6-8-34-29(21-32)26-56(46(34)60)39-11-12-40(57)52-45(39)59/h1-2,4-6,8-10,21-22,24-25,30,33,39,53H,3,7,11-20,23,26H2,(H,50,51)(H,52,57,59)/t30-,33?,39?/m1/s1
InChIKeyYNPVDGRPKRHMNS-LCBZUILQSA-N
XLogP5.21
TPSA183.34 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.98
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[5-[4-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorocyclopentane-1-sulfonamide?
The IUPAC name of (3R)-N-[3-[5-[4-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorocyclopentane-1-sulfonamide (CID 166841344) is (3R)-N-[3-[5-[4-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorocyclopentane-1-sulfonamide.
What is the SMILES notation for (3R)-N-[3-[5-[4-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorocyclopentane-1-sulfonamide?
The canonical SMILES for (3R)-N-[3-[5-[4-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorocyclopentane-1-sulfonamide is O=C1CCC(N2Cc3cc(OCCN4CCN(CCOc5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)C9CC[C@@H](F)C9)c8F)c7c6)cc5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of (3R)-N-[3-[5-[4-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorocyclopentane-1-sulfonamide?
The InChIKey is YNPVDGRPKRHMNS-LCBZUILQSA-N. The full InChI is InChI=1S/C46H46F3N7O8S/c47-30-3-7-33(23-30)65(61,62)53-38-10-9-37(48)41(42(38)49)43(58)36-25-51-44-35(36)22-28(24-50-44)27-1-4-31(5-2-27)63-19-17-54-13-15-55(16-14-54)18-20-64-32-6-8-34-29(21-32)26-56(46(34)60)39-11-12-40(57)52-45(39)59/h1-2,4-6,8-10,21-22,24-25,30,33,39,53H,3,7,11-20,23,26H2,(H,50,51)(H,52,57,59)/t30-,33?,39?/m1/s1.
What are the key properties of (3R)-N-[3-[5-[4-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorocyclopentane-1-sulfonamide?
(3R)-N-[3-[5-[4-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorocyclopentane-1-sulfonamide has a molecular weight of 913.98 g/mol, XLogP of 5.21, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-[5-[4-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorocyclopentane-1-sulfonamide is sourced from PubChem (CID 166841344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).