5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3-fluoropiperidin-4-yl)-methylamino]-1,3-thiazol-4-one

C25H22ClF4N5OS — CID 76774457

About 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3-fluoropiperidin-4-yl)-methylamino]-1,3-thiazol-4-one

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3-fluoropiperidin-4-yl)-methylamino]-1,3-thiazol-4-one (PubChem CID 76774457) has the molecular formula C25H22ClF4N5OS and a molecular weight of 552.00 g/mol. Its IUPAC name is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3-fluoropiperidin-4-yl)-methylamino]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3-fluoropiperidin-4-yl)-methylamino]-1,3-thiazol-4-one
• PubChem CID: 76774457
• Molecular Formula: C25H22ClF4N5OS
• Molecular Weight: 552.00 g/mol
• Exact Mass: 551.12
• IUPAC Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3-fluoropiperidin-4-yl)-methylamino]-1,3-thiazol-4-one
• SMILES: CN(C1=NC(=O)C(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)S1)C1CCNCC1F
• InChI: InChI=1S/C25H22ClF4N5OS/c1-34(21-6-7-31-12-19(21)27)24-33-23(36)22(37-24)9-14-2-5-20-16(8-14)11-32-35(20)13-15-3-4-17(26)10-18(15)25(28,29)30/h2-5,8-11,19,21,31H,6-7,12-13H2,1H3
• InChIKey: WNVXIGKYBNASBP-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 62.52 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	552.00
LogP ≤ 5	5.36
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 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3-fluoropiperidin-4-yl)-methylamino]-1,3-thiazol-4-one?

The IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3-fluoropiperidin-4-yl)-methylamino]-1,3-thiazol-4-one (CID 76774457) is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3-fluoropiperidin-4-yl)-methylamino]-1,3-thiazol-4-one.

What is the SMILES notation for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3-fluoropiperidin-4-yl)-methylamino]-1,3-thiazol-4-one?

The canonical SMILES for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3-fluoropiperidin-4-yl)-methylamino]-1,3-thiazol-4-one is CN(C1=NC(=O)C(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)S1)C1CCNCC1F.

What is the InChIKey of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3-fluoropiperidin-4-yl)-methylamino]-1,3-thiazol-4-one?

The InChIKey is WNVXIGKYBNASBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF4N5OS/c1-34(21-6-7-31-12-19(21)27)24-33-23(36)22(37-24)9-14-2-5-20-16(8-14)11-32-35(20)13-15-3-4-17(26)10-18(15)25(28,29)30/h2-5,8-11,19,21,31H,6-7,12-13H2,1H3.

What are the key properties of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3-fluoropiperidin-4-yl)-methylamino]-1,3-thiazol-4-one?

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3-fluoropiperidin-4-yl)-methylamino]-1,3-thiazol-4-one has a molecular weight of 552.00 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3-fluoropiperidin-4-yl)-methylamino]-1,3-thiazol-4-one is sourced from PubChem (CID 76774457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).