3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-N-[6-[3-(3,3,3-trifluoropropylamino)propoxy]-3-pyridinyl]-1,2-thiazole-4-carboxamide

C21H23F6N7O2S — CID 123745880

About 3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-N-[6-[3-(3,3,3-trifluoropropylamino)propoxy]-3-pyridinyl]-1,2-thiazole-4-carboxamide

3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-N-[6-[3-(3,3,3-trifluoropropylamino)propoxy]-3-pyridinyl]-1,2-thiazole-4-carboxamide (PubChem CID 123745880) has the molecular formula C21H23F6N7O2S and a molecular weight of 551.52 g/mol. Its IUPAC name is 3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-N-[6-[3-(3,3,3-trifluoropropylamino)propoxy]-3-pyridinyl]-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-N-[6-[3-(3,3,3-trifluoropropylamino)propoxy]-3-pyridinyl]-1,2-thiazole-4-carboxamide
• PubChem CID: 123745880
• Molecular Formula: C21H23F6N7O2S
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.15
• IUPAC Name: 3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-N-[6-[3-(3,3,3-trifluoropropylamino)propoxy]-3-pyridinyl]-1,2-thiazole-4-carboxamide
• SMILES: Cc1nsc(NC2=NCC(C(F)(F)F)N=C2)c1C(=O)Nc1ccc(OCCCNCCC(F)(F)F)nc1
• InChI: InChI=1S/C21H23F6N7O2S/c1-12-17(19(37-34-12)33-15-11-29-14(10-30-15)21(25,26)27)18(35)32-13-3-4-16(31-9-13)36-8-2-6-28-7-5-20(22,23)24/h3-4,9,11,14,28H,2,5-8,10H2,1H3,(H,30,33)(H,32,35)
• InChIKey: ZRECUNYUNSVLSN-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 112.89 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	551.52
LogP ≤ 5	4.24
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 3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-N-[6-[3-(3,3,3-trifluoropropylamino)propoxy]-3-pyridinyl]-1,2-thiazole-4-carboxamide?

The IUPAC name of 3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-N-[6-[3-(3,3,3-trifluoropropylamino)propoxy]-3-pyridinyl]-1,2-thiazole-4-carboxamide (CID 123745880) is 3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-N-[6-[3-(3,3,3-trifluoropropylamino)propoxy]-3-pyridinyl]-1,2-thiazole-4-carboxamide.

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

The canonical SMILES for 3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-N-[6-[3-(3,3,3-trifluoropropylamino)propoxy]-3-pyridinyl]-1,2-thiazole-4-carboxamide is Cc1nsc(NC2=NCC(C(F)(F)F)N=C2)c1C(=O)Nc1ccc(OCCCNCCC(F)(F)F)nc1.

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

The InChIKey is ZRECUNYUNSVLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F6N7O2S/c1-12-17(19(37-34-12)33-15-11-29-14(10-30-15)21(25,26)27)18(35)32-13-3-4-16(31-9-13)36-8-2-6-28-7-5-20(22,23)24/h3-4,9,11,14,28H,2,5-8,10H2,1H3,(H,30,33)(H,32,35).

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

3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-N-[6-[3-(3,3,3-trifluoropropylamino)propoxy]-3-pyridinyl]-1,2-thiazole-4-carboxamide has a molecular weight of 551.52 g/mol, XLogP of 4.24, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-N-[6-[3-(3,3,3-trifluoropropylamino)propoxy]-3-pyridinyl]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 123745880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).