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

C21H22F5N7O2S — CID 118285114

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

N-[6-[3-[2,2-difluoroethyl(methyl)amino]propoxy]-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide (PubChem CID 118285114) has the molecular formula C21H22F5N7O2S and a molecular weight of 531.51 g/mol. Its IUPAC name is N-[6-[3-[2,2-difluoroethyl(methyl)amino]propoxy]-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-[3-[2,2-difluoroethyl(methyl)amino]propoxy]-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
• PubChem CID: 118285114
• Molecular Formula: C21H22F5N7O2S
• Molecular Weight: 531.51 g/mol
• Exact Mass: 531.15
• IUPAC Name: N-[6-[3-[2,2-difluoroethyl(methyl)amino]propoxy]-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
• SMILES: Cc1nsc(Nc2cnc(C(F)(F)F)cn2)c1C(=O)Nc1ccc(OCCCN(C)CC(F)F)nc1
• InChI: InChI=1S/C21H22F5N7O2S/c1-12-18(20(36-32-12)31-16-10-27-14(9-28-16)21(24,25)26)19(34)30-13-4-5-17(29-8-13)35-7-3-6-33(2)11-15(22)23/h4-5,8-10,15H,3,6-7,11H2,1-2H3,(H,28,31)(H,30,34)
• InChIKey: LWJXZZGCZAMRRG-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 105.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.51
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
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-difluoroethyl(methyl)amino]propoxy]-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?

The IUPAC name of N-[6-[3-[2,2-difluoroethyl(methyl)amino]propoxy]-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide (CID 118285114) is N-[6-[3-[2,2-difluoroethyl(methyl)amino]propoxy]-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide.

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

The canonical SMILES for N-[6-[3-[2,2-difluoroethyl(methyl)amino]propoxy]-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide is Cc1nsc(Nc2cnc(C(F)(F)F)cn2)c1C(=O)Nc1ccc(OCCCN(C)CC(F)F)nc1.

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

The InChIKey is LWJXZZGCZAMRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F5N7O2S/c1-12-18(20(36-32-12)31-16-10-27-14(9-28-16)21(24,25)26)19(34)30-13-4-5-17(29-8-13)35-7-3-6-33(2)11-15(22)23/h4-5,8-10,15H,3,6-7,11H2,1-2H3,(H,28,31)(H,30,34).

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

N-[6-[3-[2,2-difluoroethyl(methyl)amino]propoxy]-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide has a molecular weight of 531.51 g/mol, XLogP of 4.62, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-[2,2-difluoroethyl(methyl)amino]propoxy]-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 118285114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).