1-[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylic acid

C25H18ClF3N4O3S — CID 53250154

About 1-[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylic acid

1-[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylic acid (PubChem CID 53250154) has the molecular formula C25H18ClF3N4O3S and a molecular weight of 546.96 g/mol. Its IUPAC name is 1-[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylic acid
• PubChem CID: 53250154
• Molecular Formula: C25H18ClF3N4O3S
• Molecular Weight: 546.96 g/mol
• Exact Mass: 546.07
• IUPAC Name: 1-[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylic acid
• SMILES: O=C(O)C1=CCN(C2=NC(=O)/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)S2)CC1
• InChI: InChI=1S/C25H18ClF3N4O3S/c26-18-3-2-16(19(11-18)25(27,28)29)13-33-20-4-1-14(9-17(20)12-30-33)10-21-22(34)31-24(37-21)32-7-5-15(6-8-32)23(35)36/h1-5,9-12H,6-8,13H2,(H,35,36)/b21-10+
• InChIKey: IYBITEXBBLFHQZ-UFFVCSGVSA-N
• XLogP: 5.44
• TPSA: 87.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.96
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 1-[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylic acid?

The IUPAC name of 1-[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylic acid (CID 53250154) is 1-[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylic acid.

What is the SMILES notation for 1-[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylic acid?

The canonical SMILES for 1-[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylic acid is O=C(O)C1=CCN(C2=NC(=O)/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)S2)CC1.

What is the InChIKey of 1-[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylic acid?

The InChIKey is IYBITEXBBLFHQZ-UFFVCSGVSA-N. The full InChI is InChI=1S/C25H18ClF3N4O3S/c26-18-3-2-16(19(11-18)25(27,28)29)13-33-20-4-1-14(9-17(20)12-30-33)10-21-22(34)31-24(37-21)32-7-5-15(6-8-32)23(35)36/h1-5,9-12H,6-8,13H2,(H,35,36)/b21-10+.

What are the key properties of 1-[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylic acid?

1-[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylic acid has a molecular weight of 546.96 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5E)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylic acid is sourced from PubChem (CID 53250154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).