N-[1-[4-(2-ethyl-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide

C25H31F3N6O2S — CID 54756391

About N-[1-[4-(2-ethyl-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide

N-[1-[4-(2-ethyl-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide (PubChem CID 54756391) has the molecular formula C25H31F3N6O2S and a molecular weight of 536.62 g/mol. Its IUPAC name is N-[1-[4-(2-ethyl-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide.

Molecular Properties

• Compound Name: N-[1-[4-(2-ethyl-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
• PubChem CID: 54756391
• Molecular Formula: C25H31F3N6O2S
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.22
• IUPAC Name: N-[1-[4-(2-ethyl-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
• SMILES: CCc1ncc(C2(O)CCC(N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)s1
• InChI: InChI=1S/C25H31F3N6O2S/c1-3-22-29-11-20(37-22)24(36)8-6-17(7-9-24)34-13-16(14-34)31-21(35)12-30-23-18-10-15(25(26,27)28)4-5-19(18)33(2)32-23/h4-5,10-11,16-17,36H,3,6-9,12-14H2,1-2H3,(H,30,32)(H,31,35)
• InChIKey: FGHRUBHIOLYFDM-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 95.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-ethyl-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?

The IUPAC name of N-[1-[4-(2-ethyl-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide (CID 54756391) is N-[1-[4-(2-ethyl-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide.

What is the SMILES notation for N-[1-[4-(2-ethyl-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?

The canonical SMILES for N-[1-[4-(2-ethyl-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide is CCc1ncc(C2(O)CCC(N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)s1.

What is the InChIKey of N-[1-[4-(2-ethyl-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?

The InChIKey is FGHRUBHIOLYFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O2S/c1-3-22-29-11-20(37-22)24(36)8-6-17(7-9-24)34-13-16(14-34)31-21(35)12-30-23-18-10-15(25(26,27)28)4-5-19(18)33(2)32-23/h4-5,10-11,16-17,36H,3,6-9,12-14H2,1-2H3,(H,30,32)(H,31,35).

What are the key properties of N-[1-[4-(2-ethyl-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?

N-[1-[4-(2-ethyl-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide has a molecular weight of 536.62 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(2-ethyl-1,3-thiazol-5-yl)-4-hydroxycyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide is sourced from PubChem (CID 54756391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).