3-methyl-N-[6-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide

C21H20F6N6O2S — CID 159050631

About 3-methyl-N-[6-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide

3-methyl-N-[6-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide (PubChem CID 159050631) has the molecular formula C21H20F6N6O2S and a molecular weight of 534.49 g/mol. Its IUPAC name is 3-methyl-N-[6-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-methyl-N-[6-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide
• PubChem CID: 159050631
• Molecular Formula: C21H20F6N6O2S
• Molecular Weight: 534.49 g/mol
• Exact Mass: 534.13
• IUPAC Name: 3-methyl-N-[6-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide
• SMILES: Cc1nsc(Cc2cnc(C(F)(F)F)cn2)c1C(=O)Nc1ccc(OCCN(C)CC(F)(F)F)nc1
• InChI: InChI=1S/C21H20F6N6O2S/c1-12-18(15(36-32-12)7-14-9-29-16(10-28-14)21(25,26)27)19(34)31-13-3-4-17(30-8-13)35-6-5-33(2)11-20(22,23)24/h3-4,8-10H,5-7,11H2,1-2H3,(H,31,34)
• InChIKey: JXFJXDNAASPNRO-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.49
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[6-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide?

The IUPAC name of 3-methyl-N-[6-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide (CID 159050631) is 3-methyl-N-[6-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide.

What is the SMILES notation for 3-methyl-N-[6-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide?

The canonical SMILES for 3-methyl-N-[6-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide is Cc1nsc(Cc2cnc(C(F)(F)F)cn2)c1C(=O)Nc1ccc(OCCN(C)CC(F)(F)F)nc1.

What is the InChIKey of 3-methyl-N-[6-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide?

The InChIKey is JXFJXDNAASPNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N6O2S/c1-12-18(15(36-32-12)7-14-9-29-16(10-28-14)21(25,26)27)19(34)31-13-3-4-17(30-8-13)35-6-5-33(2)11-20(22,23)24/h3-4,8-10H,5-7,11H2,1-2H3,(H,31,34).

What are the key properties of 3-methyl-N-[6-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide?

3-methyl-N-[6-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide has a molecular weight of 534.49 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[6-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 159050631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).