N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide

C22H21ClF3N7O3 — CID 155754215

About N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide

N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide (PubChem CID 155754215) has the molecular formula C22H21ClF3N7O3 and a molecular weight of 523.90 g/mol. Its IUPAC name is N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide
• PubChem CID: 155754215
• Molecular Formula: C22H21ClF3N7O3
• Molecular Weight: 523.90 g/mol
• Exact Mass: 523.13
• IUPAC Name: N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide
• SMILES: COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)cc1ON(C(C)=O)C(C)C(F)(F)F
• InChI: InChI=1S/C22H21ClF3N7O3/c1-11(22(24,25)26)33(12(2)34)36-18-9-13(5-8-17(18)35-4)20-29-21(32(3)31-20)28-16-7-6-15-14(19(16)23)10-27-30-15/h5-11H,1-4H3,(H,27,30)(H,28,29,31)
• InChIKey: LTVOZZRIEONXGE-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 110.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.90
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide?

The IUPAC name of N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide (CID 155754215) is N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide.

What is the SMILES notation for N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide?

The canonical SMILES for N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide is COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)cc1ON(C(C)=O)C(C)C(F)(F)F.

What is the InChIKey of N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide?

The InChIKey is LTVOZZRIEONXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N7O3/c1-11(22(24,25)26)33(12(2)34)36-18-9-13(5-8-17(18)35-4)20-29-21(32(3)31-20)28-16-7-6-15-14(19(16)23)10-27-30-15/h5-11H,1-4H3,(H,27,30)(H,28,29,31).

What are the key properties of N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide?

N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide has a molecular weight of 523.90 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide is sourced from PubChem (CID 155754215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).