3-[(1S,5R)-8-azatricyclo[3.2.1.03,8]octan-3-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

C27H20F6N4O2S — CID 123209645

IUPAC3-[(1S,5R)-8-azatricyclo[3.2.1.03,8]octan-3-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)C(=O)N1C12C[C@H]3CC[C@@H](C1)N32
InChIInChI=1S/C27H20F6N4O2S/c28-26(29,30)17-3-2-15(20(9-17)27(31,32)33)13-35-21-6-1-14(7-16(21)12-34-35)8-22-23(38)37(24(39)40-22)25-10-18-4-5-19(11-25)36(18)25/h1-3,6-9,12,18-19H,4-5,10-11,13H2/t18-,19+,25?
InChIKeyXZPTVKSKNJAGQL-OOEJVQDLSA-N
MW578.54 g/mol
LogP6.50
Rot. Bonds4

About 3-[(1S,5R)-8-azatricyclo[3.2.1.03,8]octan-3-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

3-[(1S,5R)-8-azatricyclo[3.2.1.03,8]octan-3-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 123209645) has the molecular formula C27H20F6N4O2S and a molecular weight of 578.54 g/mol. Its IUPAC name is 3-[(1S,5R)-8-azatricyclo[3.2.1.03,8]octan-3-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(1S,5R)-8-azatricyclo[3.2.1.03,8]octan-3-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID123209645
Molecular FormulaC27H20F6N4O2S
Molecular Weight578.54 g/mol
Exact Mass578.12
IUPAC Name3-[(1S,5R)-8-azatricyclo[3.2.1.03,8]octan-3-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)C(=O)N1C12C[C@H]3CC[C@@H](C1)N32
InChIInChI=1S/C27H20F6N4O2S/c28-26(29,30)17-3-2-15(20(9-17)27(31,32)33)13-35-21-6-1-14(7-16(21)12-34-35)8-22-23(38)37(24(39)40-22)25-10-18-4-5-19(11-25)36(18)25/h1-3,6-9,12,18-19H,4-5,10-11,13H2/t18-,19+,25?
InChIKeyXZPTVKSKNJAGQL-OOEJVQDLSA-N
XLogP6.50
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.54
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-8-azatricyclo[3.2.1.03,8]octan-3-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(1S,5R)-8-azatricyclo[3.2.1.03,8]octan-3-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 123209645) is 3-[(1S,5R)-8-azatricyclo[3.2.1.03,8]octan-3-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(1S,5R)-8-azatricyclo[3.2.1.03,8]octan-3-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(1S,5R)-8-azatricyclo[3.2.1.03,8]octan-3-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)C(=O)N1C12C[C@H]3CC[C@@H](C1)N32.
What is the InChIKey of 3-[(1S,5R)-8-azatricyclo[3.2.1.03,8]octan-3-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is XZPTVKSKNJAGQL-OOEJVQDLSA-N. The full InChI is InChI=1S/C27H20F6N4O2S/c28-26(29,30)17-3-2-15(20(9-17)27(31,32)33)13-35-21-6-1-14(7-16(21)12-34-35)8-22-23(38)37(24(39)40-22)25-10-18-4-5-19(11-25)36(18)25/h1-3,6-9,12,18-19H,4-5,10-11,13H2/t18-,19+,25?.
What are the key properties of 3-[(1S,5R)-8-azatricyclo[3.2.1.03,8]octan-3-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
3-[(1S,5R)-8-azatricyclo[3.2.1.03,8]octan-3-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 578.54 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-8-azatricyclo[3.2.1.03,8]octan-3-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123209645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).