2-[4-[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 139351636

About 2-[4-[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

2-[4-[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 139351636) has the molecular formula C22H21ClF3N7O3 and a molecular weight of 523.90 g/mol. Its IUPAC name is 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[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: 139351636
• Molecular Formula: C22H21ClF3N7O3
• Molecular Weight: 523.90 g/mol
• Exact Mass: 523.13
• IUPAC Name: 2-[4-[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: COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1OCC(=O)NC(C)C(F)(F)F
• InChI: InChI=1S/C22H21ClF3N7O3/c1-11(22(24,25)26)28-18(34)10-36-16-7-4-12(8-17(16)35-3)20-30-21(33(2)32-20)29-15-6-5-14-13(19(15)23)9-27-31-14/h4-9,11H,10H2,1-3H3,(H,27,31)(H,28,34)(H,29,30,32)
• InChIKey: DXTCAFMBGMDYTQ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 118.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.90
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide?

The IUPAC name of 2-[4-[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 139351636) is 2-[4-[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 2-[4-[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 2-[4-[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 COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1OCC(=O)NC(C)C(F)(F)F.

What is the InChIKey of 2-[4-[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 DXTCAFMBGMDYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N7O3/c1-11(22(24,25)26)28-18(34)10-36-16-7-4-12(8-17(16)35-3)20-30-21(33(2)32-20)29-15-6-5-14-13(19(15)23)9-27-31-14/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]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide?

2-[4-[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 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide is sourced from PubChem (CID 139351636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).