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

C26H25F3N4O3S — CID 87324191

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

1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4H-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (PubChem CID 87324191) has the molecular formula C26H25F3N4O3S and a molecular weight of 530.57 g/mol. Its IUPAC name is 1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4H-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4H-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 87324191
• Molecular Formula: C26H25F3N4O3S
• Molecular Weight: 530.57 g/mol
• Exact Mass: 530.16
• IUPAC Name: 1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4H-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
• SMILES: COc1ccc(Cn2ncc3cc(/C=C4/CN=C(N5CCC(C(=O)O)CC5)S4)ccc32)c(C(F)(F)F)c1
• InChI: InChI=1S/C26H25F3N4O3S/c1-36-20-4-3-18(22(12-20)26(27,28)29)15-33-23-5-2-16(10-19(23)13-31-33)11-21-14-30-25(37-21)32-8-6-17(7-9-32)24(34)35/h2-5,10-13,17H,6-9,14-15H2,1H3,(H,34,35)/b21-11-
• InChIKey: NPCDSEIDUMKOSF-NHDPSOOVSA-N
• XLogP: 5.35
• TPSA: 79.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.57
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4H-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]-4H-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (CID 87324191) is 1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4H-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]-4H-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]-4H-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is COc1ccc(Cn2ncc3cc(/C=C4/CN=C(N5CCC(C(=O)O)CC5)S4)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]-4H-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?

The InChIKey is NPCDSEIDUMKOSF-NHDPSOOVSA-N. The full InChI is InChI=1S/C26H25F3N4O3S/c1-36-20-4-3-18(22(12-20)26(27,28)29)15-33-23-5-2-16(10-19(23)13-31-33)11-21-14-30-25(37-21)32-8-6-17(7-9-32)24(34)35/h2-5,10-13,17H,6-9,14-15H2,1H3,(H,34,35)/b21-11-.

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

1-[(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4H-1,3-thiazol-2-yl]piperidine-4-carboxylic acid has a molecular weight of 530.57 g/mol, XLogP of 5.35, 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]-4H-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 87324191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).