N-[3,3-dimethyl-1-oxo-1-[(1-oxothiolan-3-yl)amino]butan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide

C22H29F3N4O4S — CID 143855213

About N-[3,3-dimethyl-1-oxo-1-[(1-oxothiolan-3-yl)amino]butan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide

N-[3,3-dimethyl-1-oxo-1-[(1-oxothiolan-3-yl)amino]butan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide (PubChem CID 143855213) has the molecular formula C22H29F3N4O4S and a molecular weight of 502.56 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-oxo-1-[(1-oxothiolan-3-yl)amino]butan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3,3-dimethyl-1-oxo-1-[(1-oxothiolan-3-yl)amino]butan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide
• PubChem CID: 143855213
• Molecular Formula: C22H29F3N4O4S
• Molecular Weight: 502.56 g/mol
• Exact Mass: 502.19
• IUPAC Name: N-[3,3-dimethyl-1-oxo-1-[(1-oxothiolan-3-yl)amino]butan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide
• SMILES: CC(C)(C)C(NC(=O)c1nn(CCOCC(F)(F)F)c2ccccc12)C(=O)NC1CCS(=O)C1
• InChI: InChI=1S/C22H29F3N4O4S/c1-21(2,3)18(20(31)26-14-8-11-34(32)12-14)27-19(30)17-15-6-4-5-7-16(15)29(28-17)9-10-33-13-22(23,24)25/h4-7,14,18H,8-13H2,1-3H3,(H,26,31)(H,27,30)
• InChIKey: RGVJQRLQVJWMFS-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.56
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-1-oxo-1-[(1-oxothiolan-3-yl)amino]butan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide?

The IUPAC name of N-[3,3-dimethyl-1-oxo-1-[(1-oxothiolan-3-yl)amino]butan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide (CID 143855213) is N-[3,3-dimethyl-1-oxo-1-[(1-oxothiolan-3-yl)amino]butan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide.

What is the SMILES notation for N-[3,3-dimethyl-1-oxo-1-[(1-oxothiolan-3-yl)amino]butan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide?

The canonical SMILES for N-[3,3-dimethyl-1-oxo-1-[(1-oxothiolan-3-yl)amino]butan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide is CC(C)(C)C(NC(=O)c1nn(CCOCC(F)(F)F)c2ccccc12)C(=O)NC1CCS(=O)C1.

What is the InChIKey of N-[3,3-dimethyl-1-oxo-1-[(1-oxothiolan-3-yl)amino]butan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide?

The InChIKey is RGVJQRLQVJWMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O4S/c1-21(2,3)18(20(31)26-14-8-11-34(32)12-14)27-19(30)17-15-6-4-5-7-16(15)29(28-17)9-10-33-13-22(23,24)25/h4-7,14,18H,8-13H2,1-3H3,(H,26,31)(H,27,30).

What are the key properties of N-[3,3-dimethyl-1-oxo-1-[(1-oxothiolan-3-yl)amino]butan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide?

N-[3,3-dimethyl-1-oxo-1-[(1-oxothiolan-3-yl)amino]butan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide has a molecular weight of 502.56 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,3-dimethyl-1-oxo-1-[(1-oxothiolan-3-yl)amino]butan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide is sourced from PubChem (CID 143855213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).