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

C26H27ClF3N7O3 — CID 157239358

About 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-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)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide (PubChem CID 157239358) has the molecular formula C26H27ClF3N7O3 and a molecular weight of 578.00 g/mol. Its IUPAC name is 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-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)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
• PubChem CID: 157239358
• Molecular Formula: C26H27ClF3N7O3
• Molecular Weight: 578.00 g/mol
• Exact Mass: 577.18
• IUPAC Name: 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
• SMILES: COc1cc(-c2nc(Cc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1OCC(=O)NC1CCN(CC(F)(F)F)C1
• InChI: InChI=1S/C26H27ClF3N7O3/c1-36-22(10-15-3-5-19-18(24(15)27)11-31-34-19)33-25(35-36)16-4-6-20(21(9-16)39-2)40-13-23(38)32-17-7-8-37(12-17)14-26(28,29)30/h3-6,9,11,17H,7-8,10,12-14H2,1-2H3,(H,31,34)(H,32,38)
• InChIKey: AVAFPMYDCDAJEL-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 110.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.00
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-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)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide (CID 157239358) is 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-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)methyl]-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)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide is COc1cc(-c2nc(Cc3ccc4[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)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide?

The InChIKey is AVAFPMYDCDAJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N7O3/c1-36-22(10-15-3-5-19-18(24(15)27)11-31-34-19)33-25(35-36)16-4-6-20(21(9-16)39-2)40-13-23(38)32-17-7-8-37(12-17)14-26(28,29)30/h3-6,9,11,17H,7-8,10,12-14H2,1-2H3,(H,31,34)(H,32,38).

What are the key properties of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-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)methyl]-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 578.00 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 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)methyl]-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 157239358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).