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

C27H26F3N5O4S — CID 67240108

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

4-[(5Z)-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylic acid (PubChem CID 67240108) has the molecular formula C27H26F3N5O4S and a molecular weight of 573.60 g/mol. Its IUPAC name is 4-[(5Z)-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(5Z)-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylic acid
• PubChem CID: 67240108
• Molecular Formula: C27H26F3N5O4S
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.17
• IUPAC Name: 4-[(5Z)-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylic acid
• SMILES: CC(C)(O)c1ccc(Cn2ncc3cc(/C=C4\SC(N5CCN(C(=O)O)CC5)=NC4=O)ccc32)c(C(F)(F)F)c1
• InChI: InChI=1S/C27H26F3N5O4S/c1-26(2,39)19-5-4-17(20(13-19)27(28,29)30)15-35-21-6-3-16(11-18(21)14-31-35)12-22-23(36)32-24(40-22)33-7-9-34(10-8-33)25(37)38/h3-6,11-14,39H,7-10,15H2,1-2H3,(H,37,38)/b22-12-
• InChIKey: HAUNKZCDFIXDHD-UUYOSTAYSA-N
• XLogP: 4.60
• TPSA: 111.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
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 4-[(5Z)-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[(5Z)-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylic acid (CID 67240108) is 4-[(5Z)-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylic acid.

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

The canonical SMILES for 4-[(5Z)-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylic acid is CC(C)(O)c1ccc(Cn2ncc3cc(/C=C4\SC(N5CCN(C(=O)O)CC5)=NC4=O)ccc32)c(C(F)(F)F)c1.

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

The InChIKey is HAUNKZCDFIXDHD-UUYOSTAYSA-N. The full InChI is InChI=1S/C27H26F3N5O4S/c1-26(2,39)19-5-4-17(20(13-19)27(28,29)30)15-35-21-6-3-16(11-18(21)14-31-35)12-22-23(36)32-24(40-22)33-7-9-34(10-8-33)25(37)38/h3-6,11-14,39H,7-10,15H2,1-2H3,(H,37,38)/b22-12-.

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

4-[(5Z)-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylic acid has a molecular weight of 573.60 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67240108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).