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

C20H22F5N7O2S — CID 123292230

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

N-[6-[3-(2,2-difluoroethylamino)propoxy]-3-pyridinyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide (PubChem CID 123292230) has the molecular formula C20H22F5N7O2S and a molecular weight of 519.50 g/mol. Its IUPAC name is N-[6-[3-(2,2-difluoroethylamino)propoxy]-3-pyridinyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-[3-(2,2-difluoroethylamino)propoxy]-3-pyridinyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide
• PubChem CID: 123292230
• Molecular Formula: C20H22F5N7O2S
• Molecular Weight: 519.50 g/mol
• Exact Mass: 519.15
• IUPAC Name: N-[6-[3-(2,2-difluoroethylamino)propoxy]-3-pyridinyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide
• SMILES: Cc1nsc(NC2=NCC(C(F)(F)F)N=C2)c1C(=O)Nc1ccc(OCCCNCC(F)F)nc1
• InChI: InChI=1S/C20H22F5N7O2S/c1-11-17(19(35-32-11)31-15-10-27-13(8-28-15)20(23,24)25)18(33)30-12-3-4-16(29-7-12)34-6-2-5-26-9-14(21)22/h3-4,7,10,13-14,26H,2,5-6,8-9H2,1H3,(H,28,31)(H,30,33)
• InChIKey: NMIPEFLIFAQTOC-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 112.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.50
LogP ≤ 5	3.55
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 N-[6-[3-(2,2-difluoroethylamino)propoxy]-3-pyridinyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide?

The IUPAC name of N-[6-[3-(2,2-difluoroethylamino)propoxy]-3-pyridinyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide (CID 123292230) is N-[6-[3-(2,2-difluoroethylamino)propoxy]-3-pyridinyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide.

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

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

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

The InChIKey is NMIPEFLIFAQTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F5N7O2S/c1-11-17(19(35-32-11)31-15-10-27-13(8-28-15)20(23,24)25)18(33)30-12-3-4-16(29-7-12)34-6-2-5-26-9-14(21)22/h3-4,7,10,13-14,26H,2,5-6,8-9H2,1H3,(H,28,31)(H,30,33).

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

N-[6-[3-(2,2-difluoroethylamino)propoxy]-3-pyridinyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide has a molecular weight of 519.50 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-(2,2-difluoroethylamino)propoxy]-3-pyridinyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 123292230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).