(2R)-4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methylpiperazine-2-carboxamide

C26H22F6N6O2S — CID 87321733

About (2R)-4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methylpiperazine-2-carboxamide

(2R)-4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methylpiperazine-2-carboxamide (PubChem CID 87321733) has the molecular formula C26H22F6N6O2S and a molecular weight of 596.56 g/mol. Its IUPAC name is (2R)-4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methylpiperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methylpiperazine-2-carboxamide
• PubChem CID: 87321733
• Molecular Formula: C26H22F6N6O2S
• Molecular Weight: 596.56 g/mol
• Exact Mass: 596.14
• IUPAC Name: (2R)-4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methylpiperazine-2-carboxamide
• SMILES: CNC(=O)[C@H]1CN(C2=NC(=O)/C(=C\c3ccc4c(cnn4Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)S2)CCN1
• InChI: InChI=1S/C26H22F6N6O2S/c1-33-22(39)19-13-37(7-6-34-19)24-36-23(40)21(41-24)9-14-2-5-20-16(8-14)11-35-38(20)12-15-3-4-17(25(27,28)29)10-18(15)26(30,31)32/h2-5,8-11,19,34H,6-7,12-13H2,1H3,(H,33,39)/b21-9+/t19-/m1/s1
• InChIKey: OIXNYBKQNZYGDO-SMZVVKKCSA-N
• XLogP: 4.11
• TPSA: 91.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.56
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
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 (2R)-4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methylpiperazine-2-carboxamide?

The IUPAC name of (2R)-4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methylpiperazine-2-carboxamide (CID 87321733) is (2R)-4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methylpiperazine-2-carboxamide.

What is the SMILES notation for (2R)-4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methylpiperazine-2-carboxamide?

The canonical SMILES for (2R)-4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methylpiperazine-2-carboxamide is CNC(=O)[C@H]1CN(C2=NC(=O)/C(=C\c3ccc4c(cnn4Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)S2)CCN1.

What is the InChIKey of (2R)-4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methylpiperazine-2-carboxamide?

The InChIKey is OIXNYBKQNZYGDO-SMZVVKKCSA-N. The full InChI is InChI=1S/C26H22F6N6O2S/c1-33-22(39)19-13-37(7-6-34-19)24-36-23(40)21(41-24)9-14-2-5-20-16(8-14)11-35-38(20)12-15-3-4-17(25(27,28)29)10-18(15)26(30,31)32/h2-5,8-11,19,34H,6-7,12-13H2,1H3,(H,33,39)/b21-9+/t19-/m1/s1.

What are the key properties of (2R)-4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methylpiperazine-2-carboxamide?

(2R)-4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methylpiperazine-2-carboxamide has a molecular weight of 596.56 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-N-methylpiperazine-2-carboxamide is sourced from PubChem (CID 87321733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).