(2R)-1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid

C25H21F3N4O4S — CID 58311729

About (2R)-1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid

(2R)-1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 58311729) has the molecular formula C25H21F3N4O4S and a molecular weight of 530.53 g/mol. Its IUPAC name is (2R)-1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid
• PubChem CID: 58311729
• Molecular Formula: C25H21F3N4O4S
• Molecular Weight: 530.53 g/mol
• Exact Mass: 530.12
• IUPAC Name: (2R)-1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid
• SMILES: COc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCC[C@@H]5C(=O)O)=NC4=O)ccc32)c(C(F)(F)F)c1
• InChI: InChI=1S/C25H21F3N4O4S/c1-36-17-6-5-15(18(11-17)25(26,27)28)13-32-19-7-4-14(9-16(19)12-29-32)10-21-22(33)30-24(37-21)31-8-2-3-20(31)23(34)35/h4-7,9-12,20H,2-3,8,13H2,1H3,(H,34,35)/b21-10-/t20-/m1/s1
• InChIKey: BMHQHRANPOWOGO-FUZNYIRFSA-N
• XLogP: 4.63
• TPSA: 97.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.53
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid (CID 58311729) is (2R)-1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid is COc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCC[C@@H]5C(=O)O)=NC4=O)ccc32)c(C(F)(F)F)c1.

What is the InChIKey of (2R)-1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid?

The InChIKey is BMHQHRANPOWOGO-FUZNYIRFSA-N. The full InChI is InChI=1S/C25H21F3N4O4S/c1-36-17-6-5-15(18(11-17)25(26,27)28)13-32-19-7-4-14(9-16(19)12-29-32)10-21-22(33)30-24(37-21)31-8-2-3-20(31)23(34)35/h4-7,9-12,20H,2-3,8,13H2,1H3,(H,34,35)/b21-10-/t20-/m1/s1.

What are the key properties of (2R)-1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid?

(2R)-1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 530.53 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58311729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).