N-[3-[5-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide

C47H47F3N10O6S — CID 135173886

IUPACN-[3-[5-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(CCN5CCN(c6ccc(-c7cnc8[nH]cc(C(=O)c9c(F)ccc(NS(=O)N%10CCC(F)C%10)c9F)c8c7)cc6)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C47H47F3N10O6S/c48-30-11-12-59(27-30)67(66)54-38-8-7-37(49)41(42(38)50)43(62)36-26-52-44-34(36)23-29(25-51-44)28-1-3-31(4-2-28)57-19-15-55(16-20-57)13-14-56-17-21-58(22-18-56)32-5-6-33-35(24-32)47(65)60(46(33)64)39-9-10-40(61)53-45(39)63/h1-8,23-26,30,39,54H,9-22,27H2,(H,51,52)(H,53,61,63)
InChIKeyHFHXYQMBSUNLGO-UHFFFAOYSA-N
MW937.02 g/mol
LogP4.12
Rot. Bonds12

About N-[3-[5-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide

N-[3-[5-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide (PubChem CID 135173886) has the molecular formula C47H47F3N10O6S and a molecular weight of 937.02 g/mol. Its IUPAC name is N-[3-[5-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide.

Molecular Properties

Compound NameN-[3-[5-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide
PubChem CID135173886
Molecular FormulaC47H47F3N10O6S
Molecular Weight937.02 g/mol
Exact Mass936.34
IUPAC NameN-[3-[5-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(CCN5CCN(c6ccc(-c7cnc8[nH]cc(C(=O)c9c(F)ccc(NS(=O)N%10CCC(F)C%10)c9F)c8c7)cc6)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C47H47F3N10O6S/c48-30-11-12-59(27-30)67(66)54-38-8-7-37(49)41(42(38)50)43(62)36-26-52-44-34(36)23-29(25-51-44)28-1-3-31(4-2-28)57-19-15-55(16-20-57)13-14-56-17-21-58(22-18-56)32-5-6-33-35(24-32)47(65)60(46(33)64)39-9-10-40(61)53-45(39)63/h1-8,23-26,30,39,54H,9-22,27H2,(H,51,52)(H,53,61,63)
InChIKeyHFHXYQMBSUNLGO-UHFFFAOYSA-N
XLogP4.12
TPSA174.60 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.02
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[3-[5-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide?
The IUPAC name of N-[3-[5-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide (CID 135173886) is N-[3-[5-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide.
What is the SMILES notation for N-[3-[5-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide?
The canonical SMILES for N-[3-[5-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide is O=C1CCC(N2C(=O)c3ccc(N4CCN(CCN5CCN(c6ccc(-c7cnc8[nH]cc(C(=O)c9c(F)ccc(NS(=O)N%10CCC(F)C%10)c9F)c8c7)cc6)CC5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of N-[3-[5-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide?
The InChIKey is HFHXYQMBSUNLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47F3N10O6S/c48-30-11-12-59(27-30)67(66)54-38-8-7-37(49)41(42(38)50)43(62)36-26-52-44-34(36)23-29(25-51-44)28-1-3-31(4-2-28)57-19-15-55(16-20-57)13-14-56-17-21-58(22-18-56)32-5-6-33-35(24-32)47(65)60(46(33)64)39-9-10-40(61)53-45(39)63/h1-8,23-26,30,39,54H,9-22,27H2,(H,51,52)(H,53,61,63).
What are the key properties of N-[3-[5-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide?
N-[3-[5-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide has a molecular weight of 937.02 g/mol, XLogP of 4.12, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide is sourced from PubChem (CID 135173886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).