(3R)-3-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]morpholine-4-carboxylic acid

C26H20F6N4O5S — CID 90307669

About (3R)-3-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]morpholine-4-carboxylic acid

(3R)-3-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]morpholine-4-carboxylic acid (PubChem CID 90307669) has the molecular formula C26H20F6N4O5S and a molecular weight of 614.52 g/mol. Its IUPAC name is (3R)-3-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]morpholine-4-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]morpholine-4-carboxylic acid
• PubChem CID: 90307669
• Molecular Formula: C26H20F6N4O5S
• Molecular Weight: 614.52 g/mol
• Exact Mass: 614.11
• IUPAC Name: (3R)-3-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]morpholine-4-carboxylic acid
• SMILES: O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)C(=O)N1C[C@@H]1COCCN1C(=O)O
• InChI: InChI=1S/C26H20F6N4O5S/c27-25(28,29)17-3-2-15(19(9-17)26(30,31)32)11-36-20-4-1-14(7-16(20)10-33-36)8-21-22(37)35(24(40)42-21)12-18-13-41-6-5-34(18)23(38)39/h1-4,7-10,18H,5-6,11-13H2,(H,38,39)/b21-8-/t18-/m1/s1
• InChIKey: OYPPLJRTFPTENJ-CEVOVPAXSA-N
• XLogP: 5.54
• TPSA: 104.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.52
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]morpholine-4-carboxylic acid?

The IUPAC name of (3R)-3-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]morpholine-4-carboxylic acid (CID 90307669) is (3R)-3-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]morpholine-4-carboxylic acid.

What is the SMILES notation for (3R)-3-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]morpholine-4-carboxylic acid?

The canonical SMILES for (3R)-3-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]morpholine-4-carboxylic acid is O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)C(=O)N1C[C@@H]1COCCN1C(=O)O.

What is the InChIKey of (3R)-3-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]morpholine-4-carboxylic acid?

The InChIKey is OYPPLJRTFPTENJ-CEVOVPAXSA-N. The full InChI is InChI=1S/C26H20F6N4O5S/c27-25(28,29)17-3-2-15(19(9-17)26(30,31)32)11-36-20-4-1-14(7-16(20)10-33-36)8-21-22(37)35(24(40)42-21)12-18-13-41-6-5-34(18)23(38)39/h1-4,7-10,18H,5-6,11-13H2,(H,38,39)/b21-8-/t18-/m1/s1.

What are the key properties of (3R)-3-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]morpholine-4-carboxylic acid?

(3R)-3-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]morpholine-4-carboxylic acid has a molecular weight of 614.52 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 90307669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).