4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide

C24H18ClF3N8O2 — CID 155792087

About 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide

4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 155792087) has the molecular formula C24H18ClF3N8O2 and a molecular weight of 542.91 g/mol. Its IUPAC name is 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 155792087
• Molecular Formula: C24H18ClF3N8O2
• Molecular Weight: 542.91 g/mol
• Exact Mass: 542.12
• IUPAC Name: 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(-c3ccccn3)n2)ccc1C(=O)NCC(F)(F)F
• InChI: InChI=1S/C24H18ClF3N8O2/c1-38-18-10-13(5-6-14(18)22(37)30-12-24(26,27)28)21-33-23(36(35-21)19-4-2-3-9-29-19)32-17-8-7-16-15(20(17)25)11-31-34-16/h2-11H,12H2,1H3,(H,30,37)(H,31,34)(H,32,33,35)
• InChIKey: RSBGWGGUEZZQJO-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 122.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.91
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?

The IUPAC name of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (CID 155792087) is 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide.

What is the SMILES notation for 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?

The canonical SMILES for 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(-c3ccccn3)n2)ccc1C(=O)NCC(F)(F)F.

What is the InChIKey of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?

The InChIKey is RSBGWGGUEZZQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N8O2/c1-38-18-10-13(5-6-14(18)22(37)30-12-24(26,27)28)21-33-23(36(35-21)19-4-2-3-9-29-19)32-17-8-7-16-15(20(17)25)11-31-34-16/h2-11H,12H2,1H3,(H,30,37)(H,31,34)(H,32,33,35).

What are the key properties of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?

4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 542.91 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 155792087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).