N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

C26H24F3N7O4S — CID 118622591

About N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 118622591) has the molecular formula C26H24F3N7O4S and a molecular weight of 587.58 g/mol. Its IUPAC name is N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 118622591
• Molecular Formula: C26H24F3N7O4S
• Molecular Weight: 587.58 g/mol
• Exact Mass: 587.16
• IUPAC Name: N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• SMILES: O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccn(CCCCc2nnc(NC(=O)Cc3cccnc3)s2)c(=O)n1
• InChI: InChI=1S/C26H24F3N7O4S/c27-26(28,29)40-19-7-3-5-17(13-19)14-21(37)31-20-9-12-36(25(39)32-20)11-2-1-8-23-34-35-24(41-23)33-22(38)15-18-6-4-10-30-16-18/h3-7,9-10,12-13,16H,1-2,8,11,14-15H2,(H,33,35,38)(H,31,32,37,39)
• InChIKey: FXYQDSRQEBMVNH-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 140.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.58
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The IUPAC name of N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 118622591) is N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

What is the SMILES notation for N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The canonical SMILES for N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccn(CCCCc2nnc(NC(=O)Cc3cccnc3)s2)c(=O)n1.

What is the InChIKey of N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The InChIKey is FXYQDSRQEBMVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O4S/c27-26(28,29)40-19-7-3-5-17(13-19)14-21(37)31-20-9-12-36(25(39)32-20)11-2-1-8-23-34-35-24(41-23)33-22(38)15-18-6-4-10-30-16-18/h3-7,9-10,12-13,16H,1-2,8,11,14-15H2,(H,33,35,38)(H,31,32,37,39).

What are the key properties of N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 587.58 g/mol, XLogP of 3.77, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 118622591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).