N-[(2S)-1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide

C21H29F3N4O5 — CID 70969806

About N-[(2S)-1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide

N-[(2S)-1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide (PubChem CID 70969806) has the molecular formula C21H29F3N4O5 and a molecular weight of 474.48 g/mol. Its IUPAC name is N-[(2S)-1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide
• PubChem CID: 70969806
• Molecular Formula: C21H29F3N4O5
• Molecular Weight: 474.48 g/mol
• Exact Mass: 474.21
• IUPAC Name: N-[(2S)-1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)c1nn(CCOCC(F)(F)F)c2ccccc12)C(=O)NCC(O)CO
• InChI: InChI=1S/C21H29F3N4O5/c1-20(2,3)17(19(32)25-10-13(30)11-29)26-18(31)16-14-6-4-5-7-15(14)28(27-16)8-9-33-12-21(22,23)24/h4-7,13,17,29-30H,8-12H2,1-3H3,(H,25,32)(H,26,31)/t13?,17-/m1/s1
• InChIKey: OXIVZOYCDUGUCP-LRHAYUFXSA-N
• XLogP: 1.23
• TPSA: 125.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.48
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide?

The IUPAC name of N-[(2S)-1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide (CID 70969806) is N-[(2S)-1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide.

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

The canonical SMILES for N-[(2S)-1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide is CC(C)(C)[C@H](NC(=O)c1nn(CCOCC(F)(F)F)c2ccccc12)C(=O)NCC(O)CO.

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

The InChIKey is OXIVZOYCDUGUCP-LRHAYUFXSA-N. The full InChI is InChI=1S/C21H29F3N4O5/c1-20(2,3)17(19(32)25-10-13(30)11-29)26-18(31)16-14-6-4-5-7-15(14)28(27-16)8-9-33-12-21(22,23)24/h4-7,13,17,29-30H,8-12H2,1-3H3,(H,25,32)(H,26,31)/t13?,17-/m1/s1.

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

N-[(2S)-1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide has a molecular weight of 474.48 g/mol, XLogP of 1.23, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide is sourced from PubChem (CID 70969806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).