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

C25H29ClF9N7O8S — CID 10010527

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

2-[[4-[amino-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]amino]cyclohexyl]amino]-N-(5-chloro-2-pyridinyl)acetamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 10010527) has the molecular formula C25H29ClF9N7O8S and a molecular weight of 794.05 g/mol. Its IUPAC name is 2-[[4-[amino-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]amino]cyclohexyl]amino]-N-(5-chloro-2-pyridinyl)acetamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[4-[amino-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]amino]cyclohexyl]amino]-N-(5-chloro-2-pyridinyl)acetamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 10010527
• Molecular Formula: C25H29ClF9N7O8S
• Molecular Weight: 794.05 g/mol
• Exact Mass: 793.13
• IUPAC Name: 2-[[4-[amino-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]amino]cyclohexyl]amino]-N-(5-chloro-2-pyridinyl)acetamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: N#CC1CSCN1C(=O)CN(N)C1CCC(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/c20-13-1-6-17(24-8-13)25-18(28)9-23-14-2-4-15(5-3-14)27(22)10-19(29)26-12-30-11-16(26)7-21;3*3-2(4,5)1(6)7/h1,6,8,14-16,23H,2-5,9-12,22H2,(H,24,25,28);3*(H,6,7)
• InChIKey: YPZSYXUPRJMDHH-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 239.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.05
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[amino-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]amino]cyclohexyl]amino]-N-(5-chloro-2-pyridinyl)acetamide;tris(2,2,2-trifluoroacetic acid) (CID 10010527) is 2-[[4-[amino-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]amino]cyclohexyl]amino]-N-(5-chloro-2-pyridinyl)acetamide;tris(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 2-[[4-[amino-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]amino]cyclohexyl]amino]-N-(5-chloro-2-pyridinyl)acetamide;tris(2,2,2-trifluoroacetic acid) is N#CC1CSCN1C(=O)CN(N)C1CCC(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 2-[[4-[amino-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]amino]cyclohexyl]amino]-N-(5-chloro-2-pyridinyl)acetamide;tris(2,2,2-trifluoroacetic acid)?

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

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

2-[[4-[amino-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]amino]cyclohexyl]amino]-N-(5-chloro-2-pyridinyl)acetamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 794.05 g/mol, XLogP of 3.07, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[amino-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]amino]cyclohexyl]amino]-N-(5-chloro-2-pyridinyl)acetamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10010527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).