N-(5-chloro-2-pyridinyl)-2-[[4-[3-(4-cyano-2-ethyl-1,3-thiazolidin-3-yl)oxadiaziridin-2-yl]cyclohexyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid)

C25H29ClF9N7O8S — CID 173201669

About N-(5-chloro-2-pyridinyl)-2-[[4-[3-(4-cyano-2-ethyl-1,3-thiazolidin-3-yl)oxadiaziridin-2-yl]cyclohexyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid)

N-(5-chloro-2-pyridinyl)-2-[[4-[3-(4-cyano-2-ethyl-1,3-thiazolidin-3-yl)oxadiaziridin-2-yl]cyclohexyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 173201669) has the molecular formula C25H29ClF9N7O8S and a molecular weight of 794.05 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-[3-(4-cyano-2-ethyl-1,3-thiazolidin-3-yl)oxadiaziridin-2-yl]cyclohexyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-(5-chloro-2-pyridinyl)-2-[[4-[3-(4-cyano-2-ethyl-1,3-thiazolidin-3-yl)oxadiaziridin-2-yl]cyclohexyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 173201669
• Molecular Formula: C25H29ClF9N7O8S
• Molecular Weight: 794.05 g/mol
• Exact Mass: 793.13
• IUPAC Name: N-(5-chloro-2-pyridinyl)-2-[[4-[3-(4-cyano-2-ethyl-1,3-thiazolidin-3-yl)oxadiaziridin-2-yl]cyclohexyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: CCC1SCC(C#N)N1n1on1C1CCC(NCC(=O)Nc2ccc(Cl)cn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H26ClN7O2S.3C2HF3O2/c1-2-19-25(16(9-21)12-30-19)27-26(29-27)15-6-4-14(5-7-15)22-11-18(28)24-17-8-3-13(20)10-23-17;3*3-2(4,5)1(6)7/h3,8,10,14-16,19,22H,2,4-7,11-12H2,1H3,(H,23,24,28);3*(H,6,7)
• InChIKey: LQBWXKXHIZRPAB-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 215.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.05
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-[3-(4-cyano-2-ethyl-1,3-thiazolidin-3-yl)oxadiaziridin-2-yl]cyclohexyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-[3-(4-cyano-2-ethyl-1,3-thiazolidin-3-yl)oxadiaziridin-2-yl]cyclohexyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid) (CID 173201669) is N-(5-chloro-2-pyridinyl)-2-[[4-[3-(4-cyano-2-ethyl-1,3-thiazolidin-3-yl)oxadiaziridin-2-yl]cyclohexyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[4-[3-(4-cyano-2-ethyl-1,3-thiazolidin-3-yl)oxadiaziridin-2-yl]cyclohexyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-[3-(4-cyano-2-ethyl-1,3-thiazolidin-3-yl)oxadiaziridin-2-yl]cyclohexyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid) is CCC1SCC(C#N)N1n1on1C1CCC(NCC(=O)Nc2ccc(Cl)cn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[[4-[3-(4-cyano-2-ethyl-1,3-thiazolidin-3-yl)oxadiaziridin-2-yl]cyclohexyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is LQBWXKXHIZRPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN7O2S.3C2HF3O2/c1-2-19-25(16(9-21)12-30-19)27-26(29-27)15-6-4-14(5-7-15)22-11-18(28)24-17-8-3-13(20)10-23-17;3*3-2(4,5)1(6)7/h3,8,10,14-16,19,22H,2,4-7,11-12H2,1H3,(H,23,24,28);3*(H,6,7).

What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[4-[3-(4-cyano-2-ethyl-1,3-thiazolidin-3-yl)oxadiaziridin-2-yl]cyclohexyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid)?

N-(5-chloro-2-pyridinyl)-2-[[4-[3-(4-cyano-2-ethyl-1,3-thiazolidin-3-yl)oxadiaziridin-2-yl]cyclohexyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 794.05 g/mol, XLogP of 4.86, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-pyridinyl)-2-[[4-[3-(4-cyano-2-ethyl-1,3-thiazolidin-3-yl)oxadiaziridin-2-yl]cyclohexyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173201669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).