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

C26H23F3N4O4S — CID 58311603

IUPAC1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCC(C(=O)O)CC5)=NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C26H23F3N4O4S/c1-37-19-4-3-17(20(12-19)26(27,28)29)14-33-21-5-2-15(10-18(21)13-30-33)11-22-23(34)31-25(38-22)32-8-6-16(7-9-32)24(35)36/h2-5,10-13,16H,6-9,14H2,1H3,(H,35,36)/b22-11-
InChIKeyTYHYRXQNPWMVRB-JJFYIABZSA-N
MW544.56 g/mol
LogP4.88
Rot. Bonds5

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

1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (PubChem CID 58311603) has the molecular formula C26H23F3N4O4S and a molecular weight of 544.56 g/mol. Its IUPAC name is 1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
PubChem CID58311603
Molecular FormulaC26H23F3N4O4S
Molecular Weight544.56 g/mol
Exact Mass544.14
IUPAC Name1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCC(C(=O)O)CC5)=NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C26H23F3N4O4S/c1-37-19-4-3-17(20(12-19)26(27,28)29)14-33-21-5-2-15(10-18(21)13-30-33)11-22-23(34)31-25(38-22)32-8-6-16(7-9-32)24(35)36/h2-5,10-13,16H,6-9,14H2,1H3,(H,35,36)/b22-11-
InChIKeyTYHYRXQNPWMVRB-JJFYIABZSA-N
XLogP4.88
TPSA97.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (CID 58311603) is 1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is COc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCC(C(=O)O)CC5)=NC4=O)ccc32)c(C(F)(F)F)c1.
What is the InChIKey of 1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The InChIKey is TYHYRXQNPWMVRB-JJFYIABZSA-N. The full InChI is InChI=1S/C26H23F3N4O4S/c1-37-19-4-3-17(20(12-19)26(27,28)29)14-33-21-5-2-15(10-18(21)13-30-33)11-22-23(34)31-25(38-22)32-8-6-16(7-9-32)24(35)36/h2-5,10-13,16H,6-9,14H2,1H3,(H,35,36)/b22-11-.
What are the key properties of 1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid has a molecular weight of 544.56 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 58311603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).