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

C22H21ClF3N7O2 — CID 139365788

About 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-propan-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-propan-2-yl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 139365788) has the molecular formula C22H21ClF3N7O2 and a molecular weight of 507.90 g/mol. Its IUPAC name is 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-propan-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-propan-2-yl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 139365788
• Molecular Formula: C22H21ClF3N7O2
• Molecular Weight: 507.90 g/mol
• Exact Mass: 507.14
• IUPAC Name: 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C(C)C)n2)ccc1C(=O)NCC(F)(F)F
• InChI: InChI=1S/C22H21ClF3N7O2/c1-11(2)33-21(29-16-7-6-15-14(18(16)23)9-28-31-15)30-19(32-33)12-4-5-13(17(8-12)35-3)20(34)27-10-22(24,25)26/h4-9,11H,10H2,1-3H3,(H,27,34)(H,28,31)(H,29,30,32)
• InChIKey: OAFUIBLDJYVGFZ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 109.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.90
LogP ≤ 5	5.10
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-propan-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-propan-2-yl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (CID 139365788) is 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-propan-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-propan-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-propan-2-yl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C(C)C)n2)ccc1C(=O)NCC(F)(F)F.

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

The InChIKey is OAFUIBLDJYVGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N7O2/c1-11(2)33-21(29-16-7-6-15-14(18(16)23)9-28-31-15)30-19(32-33)12-4-5-13(17(8-12)35-3)20(34)27-10-22(24,25)26/h4-9,11H,10H2,1-3H3,(H,27,34)(H,28,31)(H,29,30,32).

What are the key properties of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-propan-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-propan-2-yl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 507.90 g/mol, XLogP of 5.10, 7 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-propan-2-yl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 139365788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).