2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide

C22H21ClF3N7O2 — CID 139366047

About 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide

2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide (PubChem CID 139366047) has the molecular formula C22H21ClF3N7O2 and a molecular weight of 507.90 g/mol. Its IUPAC name is 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide
• PubChem CID: 139366047
• Molecular Formula: C22H21ClF3N7O2
• Molecular Weight: 507.90 g/mol
• Exact Mass: 507.14
• IUPAC Name: 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide
• SMILES: CC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)c(C(F)(F)F)c1
• InChI: InChI=1S/C22H21ClF3N7O2/c1-11(2)28-18(34)10-35-12-4-5-13(15(8-12)22(24,25)26)20-30-21(33(3)32-20)29-17-7-6-16-14(19(17)23)9-27-31-16/h4-9,11H,10H2,1-3H3,(H,27,31)(H,28,34)(H,29,30,32)
• InChIKey: GNESEMHMMGIFIY-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 109.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.90
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide?

The IUPAC name of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide (CID 139366047) is 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide is CC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)c(C(F)(F)F)c1.

What is the InChIKey of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide?

The InChIKey is GNESEMHMMGIFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N7O2/c1-11(2)28-18(34)10-35-12-4-5-13(15(8-12)22(24,25)26)20-30-21(33(3)32-20)29-17-7-6-16-14(19(17)23)9-27-31-16/h4-9,11H,10H2,1-3H3,(H,27,31)(H,28,34)(H,29,30,32).

What are the key properties of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide?

2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide has a molecular weight of 507.90 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 139366047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).