2-[(3R)-3-[methyl-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]acetamide

C27H27F3N6O2S — CID 58391456

About 2-[(3R)-3-[methyl-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]acetamide

2-[(3R)-3-[methyl-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]acetamide (PubChem CID 58391456) has the molecular formula C27H27F3N6O2S and a molecular weight of 556.61 g/mol. Its IUPAC name is 2-[(3R)-3-[methyl-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3R)-3-[methyl-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]acetamide
• PubChem CID: 58391456
• Molecular Formula: C27H27F3N6O2S
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.19
• IUPAC Name: 2-[(3R)-3-[methyl-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]acetamide
• SMILES: Cc1ccc(Cn2ncc3cc(/C=C4\SC(N(C)[C@@H]5CCN(CC(N)=O)C5)=NC4=O)ccc32)c(C(F)(F)F)c1
• InChI: InChI=1S/C27H27F3N6O2S/c1-16-3-5-18(21(9-16)27(28,29)30)13-36-22-6-4-17(10-19(22)12-32-36)11-23-25(38)33-26(39-23)34(2)20-7-8-35(14-20)15-24(31)37/h3-6,9-12,20H,7-8,13-15H2,1-2H3,(H2,31,37)/b23-11-/t20-/m1/s1
• InChIKey: VJHRIPISEFAXNH-XMHNKCIGSA-N
• XLogP: 3.87
• TPSA: 96.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
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 2-[(3R)-3-[methyl-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]acetamide?

The IUPAC name of 2-[(3R)-3-[methyl-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]acetamide (CID 58391456) is 2-[(3R)-3-[methyl-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]acetamide.

What is the SMILES notation for 2-[(3R)-3-[methyl-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]acetamide?

The canonical SMILES for 2-[(3R)-3-[methyl-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]acetamide is Cc1ccc(Cn2ncc3cc(/C=C4\SC(N(C)[C@@H]5CCN(CC(N)=O)C5)=NC4=O)ccc32)c(C(F)(F)F)c1.

What is the InChIKey of 2-[(3R)-3-[methyl-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]acetamide?

The InChIKey is VJHRIPISEFAXNH-XMHNKCIGSA-N. The full InChI is InChI=1S/C27H27F3N6O2S/c1-16-3-5-18(21(9-16)27(28,29)30)13-36-22-6-4-17(10-19(22)12-32-36)11-23-25(38)33-26(39-23)34(2)20-7-8-35(14-20)15-24(31)37/h3-6,9-12,20H,7-8,13-15H2,1-2H3,(H2,31,37)/b23-11-/t20-/m1/s1.

What are the key properties of 2-[(3R)-3-[methyl-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]acetamide?

2-[(3R)-3-[methyl-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]acetamide has a molecular weight of 556.61 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[methyl-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 58391456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).