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

C31H37F2N5O7S — CID 169224569

IUPAC2-(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
SMILESCS(=O)(=O)c1ccc(N2CC(CN3CCN(c4ccc(F)c5c4C(=O)N(C4CCC(O)NC4O)C5=O)CC3)C2)c2c1[C@H](O)[C@@H](F)C2
InChIInChI=1S/C31H37F2N5O7S/c1-46(44,45)23-6-4-20(17-12-19(33)28(40)25(17)23)37-14-16(15-37)13-35-8-10-36(11-9-35)21-3-2-18(32)26-27(21)31(43)38(30(26)42)22-5-7-24(39)34-29(22)41/h2-4,6,16,19,22,24,28-29,34,39-41H,5,7-15H2,1H3/t19-,22?,24?,28+,29?/m0/s1
InChIKeyQFEPBWHOFITDKB-AFDGCSADSA-N
MW661.73 g/mol
LogP0.40
Rot. Bonds6

About 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

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 (PubChem CID 169224569) has the molecular formula C31H37F2N5O7S and a molecular weight of 661.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID169224569
Molecular FormulaC31H37F2N5O7S
Molecular Weight661.73 g/mol
Exact Mass661.24
IUPAC Name2-(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
SMILESCS(=O)(=O)c1ccc(N2CC(CN3CCN(c4ccc(F)c5c4C(=O)N(C4CCC(O)NC4O)C5=O)CC3)C2)c2c1[C@H](O)[C@@H](F)C2
InChIInChI=1S/C31H37F2N5O7S/c1-46(44,45)23-6-4-20(17-12-19(33)28(40)25(17)23)37-14-16(15-37)13-35-8-10-36(11-9-35)21-3-2-18(32)26-27(21)31(43)38(30(26)42)22-5-7-24(39)34-29(22)41/h2-4,6,16,19,22,24,28-29,34,39-41H,5,7-15H2,1H3/t19-,22?,24?,28+,29?/m0/s1
InChIKeyQFEPBWHOFITDKB-AFDGCSADSA-N
XLogP0.40
TPSA153.96 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.73
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)c1ccc(N2CC(CN3CCN(c4ccc(F)c5c4C(=O)N(C4CCC(O)NC4O)C5=O)CC3)C2)c2c1[C@H](O)[C@@H](F)C2.
What is the InChIKey of 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?
The InChIKey is QFEPBWHOFITDKB-AFDGCSADSA-N. The full InChI is InChI=1S/C31H37F2N5O7S/c1-46(44,45)23-6-4-20(17-12-19(33)28(40)25(17)23)37-14-16(15-37)13-35-8-10-36(11-9-35)21-3-2-18(32)26-27(21)31(43)38(30(26)42)22-5-7-24(39)34-29(22)41/h2-4,6,16,19,22,24,28-29,34,39-41H,5,7-15H2,1H3/t19-,22?,24?,28+,29?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 661.73 g/mol, XLogP of 0.40, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169224569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).