1-[2-fluoro-4-[5-[[2-(6-fluoro-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C24H20F6N8O3S — CID 118640413

About 1-[2-fluoro-4-[5-[[2-(6-fluoro-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-[2-fluoro-4-[5-[[2-(6-fluoro-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118640413) has the molecular formula C24H20F6N8O3S and a molecular weight of 614.53 g/mol. Its IUPAC name is 1-[2-fluoro-4-[5-[[2-(6-fluoro-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[5-[[2-(6-fluoro-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• PubChem CID: 118640413
• Molecular Formula: C24H20F6N8O3S
• Molecular Weight: 614.53 g/mol
• Exact Mass: 614.13
• IUPAC Name: 1-[2-fluoro-4-[5-[[2-(6-fluoro-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• SMILES: O=C(Cc1cccc(F)n1)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)s1
• InChI: InChI=1S/C24H20F6N8O3S/c25-14(4-7-21-35-36-23(42-21)33-20(39)9-15-2-1-3-19(27)32-15)11-38-12-18(34-37-38)22(40)31-10-13-8-16(5-6-17(13)26)41-24(28,29)30/h1-3,5-6,8,12,14H,4,7,9-11H2,(H,31,40)(H,33,36,39)
• InChIKey: MCQQROWFKWYWAK-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 136.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.53
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[5-[[2-(6-fluoro-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[2-fluoro-4-[5-[[2-(6-fluoro-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118640413) is 1-[2-fluoro-4-[5-[[2-(6-fluoro-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[2-fluoro-4-[5-[[2-(6-fluoro-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[2-fluoro-4-[5-[[2-(6-fluoro-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is O=C(Cc1cccc(F)n1)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)s1.

What is the InChIKey of 1-[2-fluoro-4-[5-[[2-(6-fluoro-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The InChIKey is MCQQROWFKWYWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N8O3S/c25-14(4-7-21-35-36-23(42-21)33-20(39)9-15-2-1-3-19(27)32-15)11-38-12-18(34-37-38)22(40)31-10-13-8-16(5-6-17(13)26)41-24(28,29)30/h1-3,5-6,8,12,14H,4,7,9-11H2,(H,31,40)(H,33,36,39).

What are the key properties of 1-[2-fluoro-4-[5-[[2-(6-fluoro-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

1-[2-fluoro-4-[5-[[2-(6-fluoro-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 614.53 g/mol, XLogP of 3.78, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[5-[[2-(6-fluoro-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118640413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).