7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide

C20H26F4N4O4 — CID 70969573

About 7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide

7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide (PubChem CID 70969573) has the molecular formula C20H26F4N4O4 and a molecular weight of 462.44 g/mol. Its IUPAC name is 7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide
• PubChem CID: 70969573
• Molecular Formula: C20H26F4N4O4
• Molecular Weight: 462.44 g/mol
• Exact Mass: 462.19
• IUPAC Name: 7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide
• SMILES: CC(C)(C)C(NC(=O)c1nn(CCOCC(F)(F)F)c2c(F)cccc12)C(=O)NCCO
• InChI: InChI=1S/C20H26F4N4O4/c1-19(2,3)16(18(31)25-7-9-29)26-17(30)14-12-5-4-6-13(21)15(12)28(27-14)8-10-32-11-20(22,23)24/h4-6,16,29H,7-11H2,1-3H3,(H,25,31)(H,26,30)
• InChIKey: NEGAXSSSTRALDK-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 105.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.44
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
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 7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide?

The IUPAC name of 7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide (CID 70969573) is 7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide.

What is the SMILES notation for 7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide?

The canonical SMILES for 7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide is CC(C)(C)C(NC(=O)c1nn(CCOCC(F)(F)F)c2c(F)cccc12)C(=O)NCCO.

What is the InChIKey of 7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide?

The InChIKey is NEGAXSSSTRALDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F4N4O4/c1-19(2,3)16(18(31)25-7-9-29)26-17(30)14-12-5-4-6-13(21)15(12)28(27-14)8-10-32-11-20(22,23)24/h4-6,16,29H,7-11H2,1-3H3,(H,25,31)(H,26,30).

What are the key properties of 7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide?

7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide has a molecular weight of 462.44 g/mol, XLogP of 2.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide is sourced from PubChem (CID 70969573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).