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

C24H27ClF9N7O8S — CID 173184059

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

N-(5-chloro-2-pyridinyl)-2-[4-[3-[2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]ethyl]oxadiaziridin-2-yl]piperidin-1-yl]acetamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 173184059) has the molecular formula C24H27ClF9N7O8S and a molecular weight of 780.02 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[4-[3-[2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]ethyl]oxadiaziridin-2-yl]piperidin-1-yl]acetamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-(5-chloro-2-pyridinyl)-2-[4-[3-[2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]ethyl]oxadiaziridin-2-yl]piperidin-1-yl]acetamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 173184059
• Molecular Formula: C24H27ClF9N7O8S
• Molecular Weight: 780.02 g/mol
• Exact Mass: 779.12
• IUPAC Name: N-(5-chloro-2-pyridinyl)-2-[4-[3-[2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]ethyl]oxadiaziridin-2-yl]piperidin-1-yl]acetamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: N#C[C@H]1CSCN1CCn1on1C1CCN(CC(=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/C18H24ClN7O2S.3C2HF3O2/c19-14-1-2-17(21-10-14)22-18(27)11-23-5-3-15(4-6-23)26-25(28-26)8-7-24-13-29-12-16(24)9-20;3*3-2(4,5)1(6)7/h1-2,10,15-16H,3-8,11-13H2,(H,21,22,27);3*(H,6,7)/t16-,25?,26?;;;/m0.../s1
• InChIKey: ZUYMJUCZLVOECG-PGAMOTHESA-N
• XLogP: 4.00
• TPSA: 207.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.02
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[4-[3-[2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]ethyl]oxadiaziridin-2-yl]piperidin-1-yl]acetamide;tris(2,2,2-trifluoroacetic acid) (CID 173184059) is N-(5-chloro-2-pyridinyl)-2-[4-[3-[2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]ethyl]oxadiaziridin-2-yl]piperidin-1-yl]acetamide;tris(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[4-[3-[2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]ethyl]oxadiaziridin-2-yl]piperidin-1-yl]acetamide;tris(2,2,2-trifluoroacetic acid) is N#C[C@H]1CSCN1CCn1on1C1CCN(CC(=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-[(4S)-4-cyano-1,3-thiazolidin-3-yl]ethyl]oxadiaziridin-2-yl]piperidin-1-yl]acetamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is ZUYMJUCZLVOECG-PGAMOTHESA-N. The full InChI is InChI=1S/C18H24ClN7O2S.3C2HF3O2/c19-14-1-2-17(21-10-14)22-18(27)11-23-5-3-15(4-6-23)26-25(28-26)8-7-24-13-29-12-16(24)9-20;3*3-2(4,5)1(6)7/h1-2,10,15-16H,3-8,11-13H2,(H,21,22,27);3*(H,6,7)/t16-,25?,26?;;;/m0.../s1.

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

N-(5-chloro-2-pyridinyl)-2-[4-[3-[2-[(4S)-4-cyano-1,3-thiazolidin-3-yl]ethyl]oxadiaziridin-2-yl]piperidin-1-yl]acetamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 780.02 g/mol, XLogP of 4.00, 7 rotatable bonds, 4 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-[(4S)-4-cyano-1,3-thiazolidin-3-yl]ethyl]oxadiaziridin-2-yl]piperidin-1-yl]acetamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173184059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).