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

C24H26F3N7O2 — CID 139365768

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

4-[1-ethyl-5-[(4-propan-2-yl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 139365768) has the molecular formula C24H26F3N7O2 and a molecular weight of 501.51 g/mol. Its IUPAC name is 4-[1-ethyl-5-[(4-propan-2-yl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 4-[1-ethyl-5-[(4-propan-2-yl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 139365768
• Molecular Formula: C24H26F3N7O2
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.21
• IUPAC Name: 4-[1-ethyl-5-[(4-propan-2-yl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: CCn1nc(-c2ccc(C(=O)NCC(F)(F)F)c(OC)c2)nc1Nc1ccc2[nH]ncc2c1C(C)C
• InChI: InChI=1S/C24H26F3N7O2/c1-5-34-23(30-18-9-8-17-16(11-29-32-17)20(18)13(2)3)31-21(33-34)14-6-7-15(19(10-14)36-4)22(35)28-12-24(25,26)27/h6-11,13H,5,12H2,1-4H3,(H,28,35)(H,29,32)(H,30,31,33)
• InChIKey: MCHIRDOZFMFOSO-UHFFFAOYSA-N
• XLogP: 5.01
• 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	501.51
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[1-ethyl-5-[(4-propan-2-yl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (CID 139365768) is 4-[1-ethyl-5-[(4-propan-2-yl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide.

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

The canonical SMILES for 4-[1-ethyl-5-[(4-propan-2-yl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is CCn1nc(-c2ccc(C(=O)NCC(F)(F)F)c(OC)c2)nc1Nc1ccc2[nH]ncc2c1C(C)C.

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

The InChIKey is MCHIRDOZFMFOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O2/c1-5-34-23(30-18-9-8-17-16(11-29-32-17)20(18)13(2)3)31-21(33-34)14-6-7-15(19(10-14)36-4)22(35)28-12-24(25,26)27/h6-11,13H,5,12H2,1-4H3,(H,28,35)(H,29,32)(H,30,31,33).

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

4-[1-ethyl-5-[(4-propan-2-yl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 501.51 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-ethyl-5-[(4-propan-2-yl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 139365768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).