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

C25H29ClF9N7O8S — CID 173201715

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

N-(5-chloro-2-pyridinyl)-2-[[4-[3-[2-(4-cyano-1,3-thiazolidin-3-yl)ethyl]oxadiaziridin-2-yl]cyclohexyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 173201715) 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-[2-(4-cyano-1,3-thiazolidin-3-yl)ethyl]oxadiaziridin-2-yl]cyclohexyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-(5-chloro-2-pyridinyl)-2-[[4-[3-[2-(4-cyano-1,3-thiazolidin-3-yl)ethyl]oxadiaziridin-2-yl]cyclohexyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 173201715
• Molecular Formula: C25H29ClF9N7O8S
• Molecular Weight: 794.05 g/mol
• Exact Mass: 793.13
• IUPAC Name: N-(5-chloro-2-pyridinyl)-2-[[4-[3-[2-(4-cyano-1,3-thiazolidin-3-yl)ethyl]oxadiaziridin-2-yl]cyclohexyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: N#CC1CSCN1CCn1on1C1CCC(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/c20-14-1-6-18(23-10-14)24-19(28)11-22-15-2-4-16(5-3-15)27-26(29-27)8-7-25-13-30-12-17(25)9-21;3*3-2(4,5)1(6)7/h1,6,10,15-17,22H,2-5,7-8,11-13H2,(H,23,24,28);3*(H,6,7)
• InChIKey: MLBFMIAKDZBNHQ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 215.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.05
LogP ≤ 5	4.44
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-[2-(4-cyano-1,3-thiazolidin-3-yl)ethyl]oxadiaziridin-2-yl]cyclohexyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-[3-[2-(4-cyano-1,3-thiazolidin-3-yl)ethyl]oxadiaziridin-2-yl]cyclohexyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid) (CID 173201715) is N-(5-chloro-2-pyridinyl)-2-[[4-[3-[2-(4-cyano-1,3-thiazolidin-3-yl)ethyl]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-[2-(4-cyano-1,3-thiazolidin-3-yl)ethyl]oxadiaziridin-2-yl]cyclohexyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-[3-[2-(4-cyano-1,3-thiazolidin-3-yl)ethyl]oxadiaziridin-2-yl]cyclohexyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid) is N#CC1CSCN1CCn1on1C1CCC(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-[2-(4-cyano-1,3-thiazolidin-3-yl)ethyl]oxadiaziridin-2-yl]cyclohexyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is MLBFMIAKDZBNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN7O2S.3C2HF3O2/c20-14-1-6-18(23-10-14)24-19(28)11-22-15-2-4-16(5-3-15)27-26(29-27)8-7-25-13-30-12-17(25)9-21;3*3-2(4,5)1(6)7/h1,6,10,15-17,22H,2-5,7-8,11-13H2,(H,23,24,28);3*(H,6,7).

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

N-(5-chloro-2-pyridinyl)-2-[[4-[3-[2-(4-cyano-1,3-thiazolidin-3-yl)ethyl]oxadiaziridin-2-yl]cyclohexyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 794.05 g/mol, XLogP of 4.44, 8 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-[2-(4-cyano-1,3-thiazolidin-3-yl)ethyl]oxadiaziridin-2-yl]cyclohexyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173201715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).