methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate

C23H23F3N6O5S — CID 67057182

About methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate

methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 67057182) has the molecular formula C23H23F3N6O5S and a molecular weight of 552.54 g/mol. Its IUPAC name is methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
• PubChem CID: 67057182
• Molecular Formula: C23H23F3N6O5S
• Molecular Weight: 552.54 g/mol
• Exact Mass: 552.14
• IUPAC Name: methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)c(C(=O)NCCOC)s2)c(-c2cncc(C(=O)OC)c2)cn1
• InChI: InChI=1S/C23H23F3N6O5S/c1-4-28-22(35)31-16-8-14(15(11-30-16)12-7-13(10-27-9-12)21(34)37-3)20-32-18(23(24,25)26)17(38-20)19(33)29-5-6-36-2/h7-11H,4-6H2,1-3H3,(H,29,33)(H2,28,30,31,35)
• InChIKey: HMCHPRBVUCRLGT-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 144.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.54
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?

The IUPAC name of methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (CID 67057182) is methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?

The canonical SMILES for methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)c(C(=O)NCCOC)s2)c(-c2cncc(C(=O)OC)c2)cn1.

What is the InChIKey of methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?

The InChIKey is HMCHPRBVUCRLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O5S/c1-4-28-22(35)31-16-8-14(15(11-30-16)12-7-13(10-27-9-12)21(34)37-3)20-32-18(23(24,25)26)17(38-20)19(33)29-5-6-36-2/h7-11H,4-6H2,1-3H3,(H,29,33)(H2,28,30,31,35).

What are the key properties of methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?

methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 552.54 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 67057182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).