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

C25H26ClF3N8O3 — CID 155792133

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

2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide (PubChem CID 155792133) has the molecular formula C25H26ClF3N8O3 and a molecular weight of 578.98 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-(2,2,2-trifluoroethyl)pyrrolidin-3-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-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
• PubChem CID: 155792133
• Molecular Formula: C25H26ClF3N8O3
• Molecular Weight: 578.98 g/mol
• Exact Mass: 578.18
• IUPAC Name: 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
• SMILES: COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1OCC(=O)NC1CCN(CC(F)(F)F)C1
• InChI: InChI=1S/C25H26ClF3N8O3/c1-36-24(32-18-5-4-17-16(22(18)26)10-30-34-17)33-23(35-36)14-3-6-19(20(9-14)39-2)40-12-21(38)31-15-7-8-37(11-15)13-25(27,28)29/h3-6,9-10,15H,7-8,11-13H2,1-2H3,(H,30,34)(H,31,38)(H,32,33,35)
• InChIKey: DDXSWKPNKSYOOO-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 122.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.98
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(2,2,2-trifluoroethyl)pyrrolidin-3-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-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide (CID 155792133) is 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-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-(2,2,2-trifluoroethyl)pyrrolidin-3-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-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide is COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1OCC(=O)NC1CCN(CC(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]-2-methoxyphenoxy]-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide?

The InChIKey is DDXSWKPNKSYOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N8O3/c1-36-24(32-18-5-4-17-16(22(18)26)10-30-34-17)33-23(35-36)14-3-6-19(20(9-14)39-2)40-12-21(38)31-15-7-8-37(11-15)13-25(27,28)29/h3-6,9-10,15H,7-8,11-13H2,1-2H3,(H,30,34)(H,31,38)(H,32,33,35).

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-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide?

2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide has a molecular weight of 578.98 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 155792133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).