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

C23H25F3N6O4S — CID 67057168

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

methyl 5-[6-(ethylcarbamoylamino)-4-[5-[(2-methoxyethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 67057168) has the molecular formula C23H25F3N6O4S and a molecular weight of 538.55 g/mol. Its IUPAC name is methyl 5-[6-(ethylcarbamoylamino)-4-[5-[(2-methoxyethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[6-(ethylcarbamoylamino)-4-[5-[(2-methoxyethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
• PubChem CID: 67057168
• Molecular Formula: C23H25F3N6O4S
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.16
• IUPAC Name: methyl 5-[6-(ethylcarbamoylamino)-4-[5-[(2-methoxyethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)c(CNCCOC)s2)c(-c2cncc(C(=O)OC)c2)cn1
• InChI: InChI=1S/C23H25F3N6O4S/c1-4-29-22(34)31-18-8-15(16(11-30-18)13-7-14(10-28-9-13)21(33)36-3)20-32-19(23(24,25)26)17(37-20)12-27-5-6-35-2/h7-11,27H,4-6,12H2,1-3H3,(H2,29,30,31,34)
• InChIKey: XTAQDMOJXUDXQZ-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 127.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	3.95
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-methoxyethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?

The IUPAC name of methyl 5-[6-(ethylcarbamoylamino)-4-[5-[(2-methoxyethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (CID 67057168) is methyl 5-[6-(ethylcarbamoylamino)-4-[5-[(2-methoxyethylamino)methyl]-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-methoxyethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?

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

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

The InChIKey is XTAQDMOJXUDXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O4S/c1-4-29-22(34)31-18-8-15(16(11-30-18)13-7-14(10-28-9-13)21(33)36-3)20-32-19(23(24,25)26)17(37-20)12-27-5-6-35-2/h7-11,27H,4-6,12H2,1-3H3,(H2,29,30,31,34).

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

methyl 5-[6-(ethylcarbamoylamino)-4-[5-[(2-methoxyethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 538.55 g/mol, XLogP of 3.95, 10 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-methoxyethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 67057168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).