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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[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
SMILESCOc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1OCC(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=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)
InChIKeyDDXSWKPNKSYOOO-UHFFFAOYSA-N
MW578.98 g/mol
LogP3.90
Rot. Bonds9

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 Name2-[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 CID155792133
Molecular FormulaC25H26ClF3N8O3
Molecular Weight578.98 g/mol
Exact Mass578.18
IUPAC Name2-[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
SMILESCOc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1OCC(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=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)
InChIKeyDDXSWKPNKSYOOO-UHFFFAOYSA-N
XLogP3.90
TPSA122.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.98
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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).

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