tert-butyl 3-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1-carboxylate

C30H29F6N5O3S — CID 86656534

About tert-butyl 3-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1-carboxylate

tert-butyl 3-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1-carboxylate (PubChem CID 86656534) has the molecular formula C30H29F6N5O3S and a molecular weight of 653.65 g/mol. Its IUPAC name is tert-butyl 3-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1-carboxylate
• PubChem CID: 86656534
• Molecular Formula: C30H29F6N5O3S
• Molecular Weight: 653.65 g/mol
• Exact Mass: 653.19
• IUPAC Name: tert-butyl 3-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1-carboxylate
• SMILES: CN(C1=NC(=O)C(=Cc2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)S1)C1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C30H29F6N5O3S/c1-28(2,3)44-27(43)40-10-9-21(16-40)39(4)26-38-25(42)24(45-26)12-17-5-8-23-19(11-17)14-37-41(23)15-18-6-7-20(29(31,32)33)13-22(18)30(34,35)36/h5-8,11-14,21H,9-10,15-16H2,1-4H3
• InChIKey: RCAUSZKQMPZPCL-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 80.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.65
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 tert-butyl 3-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1-carboxylate (CID 86656534) is tert-butyl 3-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1-carboxylate is CN(C1=NC(=O)C(=Cc2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)S1)C1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1-carboxylate?

The InChIKey is RCAUSZKQMPZPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F6N5O3S/c1-28(2,3)44-27(43)40-10-9-21(16-40)39(4)26-38-25(42)24(45-26)12-17-5-8-23-19(11-17)14-37-41(23)15-18-6-7-20(29(31,32)33)13-22(18)30(34,35)36/h5-8,11-14,21H,9-10,15-16H2,1-4H3.

What are the key properties of tert-butyl 3-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1-carboxylate?

tert-butyl 3-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1-carboxylate has a molecular weight of 653.65 g/mol, XLogP of 7.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86656534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).