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

C23H23ClF3N7O2 — CID 155792196

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

4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 155792196) has the molecular formula C23H23ClF3N7O2 and a molecular weight of 521.93 g/mol. Its IUPAC name is 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-(2-methylpropyl)-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-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 155792196
• Molecular Formula: C23H23ClF3N7O2
• Molecular Weight: 521.93 g/mol
• Exact Mass: 521.16
• IUPAC Name: 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(CC(C)C)n2)ccc1C(=O)NCC(F)(F)F
• InChI: InChI=1S/C23H23ClF3N7O2/c1-12(2)10-34-22(30-17-7-6-16-15(19(17)24)9-29-32-16)31-20(33-34)13-4-5-14(18(8-13)36-3)21(35)28-11-23(25,26)27/h4-9,12H,10-11H2,1-3H3,(H,28,35)(H,29,32)(H,30,31,33)
• InChIKey: FBXLFOVCZKJXSC-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 109.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.93
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-(2-methylpropyl)-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-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (CID 155792196) is 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(CC(C)C)n2)ccc1C(=O)NCC(F)(F)F.

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

The InChIKey is FBXLFOVCZKJXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N7O2/c1-12(2)10-34-22(30-17-7-6-16-15(19(17)24)9-29-32-16)31-20(33-34)13-4-5-14(18(8-13)36-3)21(35)28-11-23(25,26)27/h4-9,12H,10-11H2,1-3H3,(H,28,35)(H,29,32)(H,30,31,33).

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

4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 521.93 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 155792196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).