5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl)-1,3-thiazol-4-one

C28H25F6N5O3S — CID 123769108

About 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl)-1,3-thiazol-4-one

5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl)-1,3-thiazol-4-one (PubChem CID 123769108) has the molecular formula C28H25F6N5O3S and a molecular weight of 625.60 g/mol. Its IUPAC name is 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl)-1,3-thiazol-4-one
• PubChem CID: 123769108
• Molecular Formula: C28H25F6N5O3S
• Molecular Weight: 625.60 g/mol
• Exact Mass: 625.16
• IUPAC Name: 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl)-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CC(O)C(N3CCOCC3)C2)SC1=Cc1ccc2c(cnn2Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1
• InChI: InChI=1S/C28H25F6N5O3S/c29-27(30,31)19-3-2-17(20(11-19)28(32,33)34)13-39-21-4-1-16(9-18(21)12-35-39)10-24-25(41)36-26(43-24)38-14-22(23(40)15-38)37-5-7-42-8-6-37/h1-4,9-12,22-23,40H,5-8,13-15H2
• InChIKey: BKBAJHAIGMPXFF-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 83.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.60
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl)-1,3-thiazol-4-one?

The IUPAC name of 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl)-1,3-thiazol-4-one (CID 123769108) is 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl)-1,3-thiazol-4-one.

What is the SMILES notation for 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl)-1,3-thiazol-4-one?

The canonical SMILES for 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl)-1,3-thiazol-4-one is O=C1N=C(N2CC(O)C(N3CCOCC3)C2)SC1=Cc1ccc2c(cnn2Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1.

What is the InChIKey of 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl)-1,3-thiazol-4-one?

The InChIKey is BKBAJHAIGMPXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F6N5O3S/c29-27(30,31)19-3-2-17(20(11-19)28(32,33)34)13-39-21-4-1-16(9-18(21)12-35-39)10-24-25(41)36-26(43-24)38-14-22(23(40)15-38)37-5-7-42-8-6-37/h1-4,9-12,22-23,40H,5-8,13-15H2.

What are the key properties of 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl)-1,3-thiazol-4-one?

5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl)-1,3-thiazol-4-one has a molecular weight of 625.60 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 123769108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).