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 153486084

IUPACN-[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)N9CCC(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)
InChIKeyBMNFPJWGKJEFSV-UHFFFAOYSA-N
MW853.92 g/mol
LogP5.17
Rot. Bonds11

About 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

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 153486084) has the molecular formula C44H42F3N7O6S and a molecular weight of 853.92 g/mol. Its IUPAC name is 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 NameN-[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 CID153486084
Molecular FormulaC44H42F3N7O6S
Molecular Weight853.92 g/mol
Exact Mass853.29
IUPAC NameN-[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)N9CCC(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)
InChIKeyBMNFPJWGKJEFSV-UHFFFAOYSA-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 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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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-pyridyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507812
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-pyridyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507824
CID 155142832
CID 155142832
Siais091
CID 155400596
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-(3-pyridyl)-1H-indole-7-carboxamide
CID 507856
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-(4-pyridyl)-1H-indole-7-carboxamide
CID 507864
N-[(2R,3S)-1-[2-acetyl-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide
CID 145965915
N-[(2R,3S)-1-[2-acetyl-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
CID 145975165
(2S)-1-(1H-indole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768790
4-(3-(5-fluoropicolinamido)-2-methylphenyl)-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 59375017
4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 122191637
N-[1-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]-4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanamide
CID 141762663

Frequently Asked Questions

What is the IUPAC name of 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 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 153486084) is 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 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 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)N9CCC(F)C9)c8F)c7c6)cc5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 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-UHFFFAOYSA-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).
What are the key properties of 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?
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 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 153486084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).