2-[4-[[[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]amino]-methoxymethyl]-5-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxo-1-pyridinyl]-N-methylacetamide

C24H23F3N6O4S — CID 177235217

About 2-[4-[[[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]amino]-methoxymethyl]-5-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxo-1-pyridinyl]-N-methylacetamide

2-[4-[[[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]amino]-methoxymethyl]-5-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxo-1-pyridinyl]-N-methylacetamide (PubChem CID 177235217) has the molecular formula C24H23F3N6O4S and a molecular weight of 548.55 g/mol. Its IUPAC name is 2-[4-[[[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]amino]-methoxymethyl]-5-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxo-1-pyridinyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[4-[[[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]amino]-methoxymethyl]-5-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxo-1-pyridinyl]-N-methylacetamide
• PubChem CID: 177235217
• Molecular Formula: C24H23F3N6O4S
• Molecular Weight: 548.55 g/mol
• Exact Mass: 548.15
• IUPAC Name: 2-[4-[[[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]amino]-methoxymethyl]-5-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxo-1-pyridinyl]-N-methylacetamide
• SMILES: CNC(=O)Cn1cc(-c2nc(C(F)(F)F)ccc2OC)c(C(Nc2nnc(C#CC3CC3)s2)OC)cc1=O
• InChI: InChI=1S/C24H23F3N6O4S/c1-28-18(34)12-33-11-15(21-16(36-2)7-8-17(29-21)24(25,26)27)14(10-20(33)35)22(37-3)30-23-32-31-19(38-23)9-6-13-4-5-13/h7-8,10-11,13,22H,4-5,12H2,1-3H3,(H,28,34)(H,30,32)
• InChIKey: ZWBOIAQLISWRHS-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 120.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.55
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]amino]-methoxymethyl]-5-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxo-1-pyridinyl]-N-methylacetamide?

The IUPAC name of 2-[4-[[[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]amino]-methoxymethyl]-5-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxo-1-pyridinyl]-N-methylacetamide (CID 177235217) is 2-[4-[[[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]amino]-methoxymethyl]-5-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxo-1-pyridinyl]-N-methylacetamide.

What is the SMILES notation for 2-[4-[[[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]amino]-methoxymethyl]-5-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxo-1-pyridinyl]-N-methylacetamide?

The canonical SMILES for 2-[4-[[[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]amino]-methoxymethyl]-5-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxo-1-pyridinyl]-N-methylacetamide is CNC(=O)Cn1cc(-c2nc(C(F)(F)F)ccc2OC)c(C(Nc2nnc(C#CC3CC3)s2)OC)cc1=O.

What is the InChIKey of 2-[4-[[[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]amino]-methoxymethyl]-5-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxo-1-pyridinyl]-N-methylacetamide?

The InChIKey is ZWBOIAQLISWRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O4S/c1-28-18(34)12-33-11-15(21-16(36-2)7-8-17(29-21)24(25,26)27)14(10-20(33)35)22(37-3)30-23-32-31-19(38-23)9-6-13-4-5-13/h7-8,10-11,13,22H,4-5,12H2,1-3H3,(H,28,34)(H,30,32).

What are the key properties of 2-[4-[[[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]amino]-methoxymethyl]-5-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxo-1-pyridinyl]-N-methylacetamide?

2-[4-[[[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]amino]-methoxymethyl]-5-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxo-1-pyridinyl]-N-methylacetamide has a molecular weight of 548.55 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]amino]-methoxymethyl]-5-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxo-1-pyridinyl]-N-methylacetamide is sourced from PubChem (CID 177235217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).