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

C44H42F3N7O6S — CID 146502318

IUPAC(3R)-N-[3-[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]phenyl]-1H-indole-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESO=C1CCC(N2Cc3cc(N4CCN(CCc5ccc(-c6ccc7[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/C44H42F3N7O6S/c45-30-14-16-53(25-30)61(59,60)50-37-10-8-35(46)40(41(37)47)42(56)34-23-48-36-9-5-28(22-33(34)36)27-3-1-26(2-4-27)13-15-51-17-19-52(20-18-51)31-6-7-32-29(21-31)24-54(44(32)58)38-11-12-39(55)49-43(38)57/h1-10,21-23,30,38,48,50H,11-20,24-25H2,(H,49,55,57)/t30-,38?/m1/s1
InChIKeyBMNFPJWGKJEFSV-VNNZMUOVSA-N
MW853.92 g/mol
LogP5.17
Rot. Bonds11

About (3R)-N-[3-[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]phenyl]-1H-indole-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[3-[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]phenyl]-1H-indole-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 146502318) has the molecular formula C44H42F3N7O6S and a molecular weight of 853.92 g/mol. Its IUPAC name is (3R)-N-[3-[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]phenyl]-1H-indole-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(3R)-N-[3-[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]phenyl]-1H-indole-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
PubChem CID146502318
Molecular FormulaC44H42F3N7O6S
Molecular Weight853.92 g/mol
Exact Mass853.29
IUPAC Name(3R)-N-[3-[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]phenyl]-1H-indole-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESO=C1CCC(N2Cc3cc(N4CCN(CCc5ccc(-c6ccc7[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/C44H42F3N7O6S/c45-30-14-16-53(25-30)61(59,60)50-37-10-8-35(46)40(41(37)47)42(56)34-23-48-36-9-5-28(22-33(34)36)27-3-1-26(2-4-27)13-15-51-17-19-52(20-18-51)31-6-7-32-29(21-31)24-54(44(32)58)38-11-12-39(55)49-43(38)57/h1-10,21-23,30,38,48,50H,11-20,24-25H2,(H,49,55,57)/t30-,38?/m1/s1
InChIKeyBMNFPJWGKJEFSV-VNNZMUOVSA-N
XLogP5.17
TPSA155.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.92
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R)-N-[3-[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]phenyl]-1H-indole-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-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]phenyl]-1H-indole-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The IUPAC name of (3R)-N-[3-[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]phenyl]-1H-indole-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 146502318) is (3R)-N-[3-[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]phenyl]-1H-indole-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.
What is the SMILES notation for (3R)-N-[3-[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]phenyl]-1H-indole-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The canonical SMILES for (3R)-N-[3-[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]phenyl]-1H-indole-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is O=C1CCC(N2Cc3cc(N4CCN(CCc5ccc(-c6ccc7[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-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]phenyl]-1H-indole-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The InChIKey is BMNFPJWGKJEFSV-VNNZMUOVSA-N. The full InChI is InChI=1S/C44H42F3N7O6S/c45-30-14-16-53(25-30)61(59,60)50-37-10-8-35(46)40(41(37)47)42(56)34-23-48-36-9-5-28(22-33(34)36)27-3-1-26(2-4-27)13-15-51-17-19-52(20-18-51)31-6-7-32-29(21-31)24-54(44(32)58)38-11-12-39(55)49-43(38)57/h1-10,21-23,30,38,48,50H,11-20,24-25H2,(H,49,55,57)/t30-,38?/m1/s1.
What are the key properties of (3R)-N-[3-[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]phenyl]-1H-indole-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
(3R)-N-[3-[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]phenyl]-1H-indole-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 853.92 g/mol, XLogP of 5.17, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]phenyl]-1H-indole-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 146502318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).