2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-6-[3-[[1-[(1S,2S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methylamino]propylamino]isoindole-1,3-dione

C30H37F2N5O7S — CID 169224570

IUPAC2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-6-[3-[[1-[(1S,2S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methylamino]propylamino]isoindole-1,3-dione
SMILESCS(=O)(=O)c1ccc(N2CC(CNCCCNc3cc4c(cc3F)C(=O)N(C3CCC(O)NC3O)C4=O)C2)c2c1[C@H](O)[C@@H](F)C2
InChIInChI=1S/C30H37F2N5O7S/c1-45(43,44)24-5-3-22(18-10-20(32)27(39)26(18)24)36-13-15(14-36)12-33-7-2-8-34-21-11-17-16(9-19(21)31)29(41)37(30(17)42)23-4-6-25(38)35-28(23)40/h3,5,9,11,15,20,23,25,27-28,33-35,38-40H,2,4,6-8,10,12-14H2,1H3/t20-,23?,25?,27+,28?/m0/s1
InChIKeyOIFOAJMBUZREGT-MMFMVEKOSA-N
MW649.72 g/mol
LogP0.67
Rot. Bonds10

About 2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-6-[3-[[1-[(1S,2S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methylamino]propylamino]isoindole-1,3-dione

2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-6-[3-[[1-[(1S,2S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methylamino]propylamino]isoindole-1,3-dione (PubChem CID 169224570) has the molecular formula C30H37F2N5O7S and a molecular weight of 649.72 g/mol. Its IUPAC name is 2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-6-[3-[[1-[(1S,2S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methylamino]propylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-6-[3-[[1-[(1S,2S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methylamino]propylamino]isoindole-1,3-dione
PubChem CID169224570
Molecular FormulaC30H37F2N5O7S
Molecular Weight649.72 g/mol
Exact Mass649.24
IUPAC Name2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-6-[3-[[1-[(1S,2S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methylamino]propylamino]isoindole-1,3-dione
SMILESCS(=O)(=O)c1ccc(N2CC(CNCCCNc3cc4c(cc3F)C(=O)N(C3CCC(O)NC3O)C4=O)C2)c2c1[C@H](O)[C@@H](F)C2
InChIInChI=1S/C30H37F2N5O7S/c1-45(43,44)24-5-3-22(18-10-20(32)27(39)26(18)24)36-13-15(14-36)12-33-7-2-8-34-21-11-17-16(9-19(21)31)29(41)37(30(17)42)23-4-6-25(38)35-28(23)40/h3,5,9,11,15,20,23,25,27-28,33-35,38-40H,2,4,6-8,10,12-14H2,1H3/t20-,23?,25?,27+,28?/m0/s1
InChIKeyOIFOAJMBUZREGT-MMFMVEKOSA-N
XLogP0.67
TPSA171.54 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.72
LogP ≤ 50.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-6-[3-[[1-[(1S,2S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methylamino]propylamino]isoindole-1,3-dione with MolForge

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Related Compounds

2-(2,6-dihydroxypiperidin-3-yl)-4-fluoro-7-[4-[[1-[(1S,2S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 169224569
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[1-[(1S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 175480918
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[(1S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 175480921
2-(2,6-dioxopiperidin-3-yl)-4-[4-[2-[1-[(1R,2R)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
CID 175480948
2-(2,6-dihydroxypiperidin-3-yl)-4-(2-hydroxyethylamino)isoindole-1,3-dione
CID 176657173
4-bromo-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol
CID 156859324
(1S,2R)-4-(8-chloro-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol
CID 156859072
5-[3-[4-[2-[4-[(2-aminopyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]propylamino]-2-(2,6-dihydroxypiperidin-3-yl)isoindole-1,3-dione
CID 167437316
(1S,2R)-4-(6,8-difluoro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
CID 157199220
2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]cyclohexyl]acetic acid
CID 175333500
2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione
CID 155671608
4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylbenzamide
CID 167088474

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-6-[3-[[1-[(1S,2S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methylamino]propylamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-6-[3-[[1-[(1S,2S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methylamino]propylamino]isoindole-1,3-dione (CID 169224570) is 2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-6-[3-[[1-[(1S,2S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methylamino]propylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-6-[3-[[1-[(1S,2S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methylamino]propylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-6-[3-[[1-[(1S,2S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methylamino]propylamino]isoindole-1,3-dione is CS(=O)(=O)c1ccc(N2CC(CNCCCNc3cc4c(cc3F)C(=O)N(C3CCC(O)NC3O)C4=O)C2)c2c1[C@H](O)[C@@H](F)C2.
What is the InChIKey of 2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-6-[3-[[1-[(1S,2S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methylamino]propylamino]isoindole-1,3-dione?
The InChIKey is OIFOAJMBUZREGT-MMFMVEKOSA-N. The full InChI is InChI=1S/C30H37F2N5O7S/c1-45(43,44)24-5-3-22(18-10-20(32)27(39)26(18)24)36-13-15(14-36)12-33-7-2-8-34-21-11-17-16(9-19(21)31)29(41)37(30(17)42)23-4-6-25(38)35-28(23)40/h3,5,9,11,15,20,23,25,27-28,33-35,38-40H,2,4,6-8,10,12-14H2,1H3/t20-,23?,25?,27+,28?/m0/s1.
What are the key properties of 2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-6-[3-[[1-[(1S,2S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methylamino]propylamino]isoindole-1,3-dione?
2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-6-[3-[[1-[(1S,2S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methylamino]propylamino]isoindole-1,3-dione has a molecular weight of 649.72 g/mol, XLogP of 0.67, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-6-[3-[[1-[(1S,2S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methylamino]propylamino]isoindole-1,3-dione is sourced from PubChem (CID 169224570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).