(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione

C25H21ClF4N4O2S — CID 54597874

About (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 54597874) has the molecular formula C25H21ClF4N4O2S and a molecular weight of 552.98 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 54597874
• Molecular Formula: C25H21ClF4N4O2S
• Molecular Weight: 552.98 g/mol
• Exact Mass: 552.10
• IUPAC Name: (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
• SMILES: CN1CC[C@@H](N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)[C@H](F)C1
• InChI: InChI=1S/C25H21ClF4N4O2S/c1-32-7-6-21(19(27)13-32)34-23(35)22(37-24(34)36)9-14-2-5-20-16(8-14)11-31-33(20)12-15-3-4-17(26)10-18(15)25(28,29)30/h2-5,8-11,19,21H,6-7,12-13H2,1H3/b22-9-/t19-,21-/m1/s1
• InChIKey: BQNYTHNYGPJDQV-FHNILQQJSA-N
• XLogP: 5.84
• TPSA: 58.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.98
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione (CID 54597874) is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione is CN1CC[C@@H](N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)[C@H](F)C1.

What is the InChIKey of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione?

The InChIKey is BQNYTHNYGPJDQV-FHNILQQJSA-N. The full InChI is InChI=1S/C25H21ClF4N4O2S/c1-32-7-6-21(19(27)13-32)34-23(35)22(37-24(34)36)9-14-2-5-20-16(8-14)11-31-33(20)12-15-3-4-17(26)10-18(15)25(28,29)30/h2-5,8-11,19,21H,6-7,12-13H2,1H3/b22-9-/t19-,21-/m1/s1.

What are the key properties of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 552.98 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 54597874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).