N-[5-[[3-(1-cyanoethyl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide

C26H19F3N6O3S — CID 162564481

About N-[5-[[3-(1-cyanoethyl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide

N-[5-[[3-(1-cyanoethyl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide (PubChem CID 162564481) has the molecular formula C26H19F3N6O3S and a molecular weight of 552.54 g/mol. Its IUPAC name is N-[5-[[3-(1-cyanoethyl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[3-(1-cyanoethyl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide
• PubChem CID: 162564481
• Molecular Formula: C26H19F3N6O3S
• Molecular Weight: 552.54 g/mol
• Exact Mass: 552.12
• IUPAC Name: N-[5-[[3-(1-cyanoethyl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide
• SMILES: Cc1ccc(NC(=O)c2cccc(C(C)C#N)c2)cc1NC(=O)c1sc2nccnc2c1NC(=O)C(F)(F)F
• InChI: InChI=1S/C26H19F3N6O3S/c1-13-6-7-17(33-22(36)16-5-3-4-15(10-16)14(2)12-30)11-18(13)34-23(37)21-19(35-25(38)26(27,28)29)20-24(39-21)32-9-8-31-20/h3-11,14H,1-2H3,(H,33,36)(H,34,37)(H,35,38)
• InChIKey: HLRDLTQSOREUAX-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 136.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.54
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(1-cyanoethyl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide?

The IUPAC name of N-[5-[[3-(1-cyanoethyl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide (CID 162564481) is N-[5-[[3-(1-cyanoethyl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide.

What is the SMILES notation for N-[5-[[3-(1-cyanoethyl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide?

The canonical SMILES for N-[5-[[3-(1-cyanoethyl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide is Cc1ccc(NC(=O)c2cccc(C(C)C#N)c2)cc1NC(=O)c1sc2nccnc2c1NC(=O)C(F)(F)F.

What is the InChIKey of N-[5-[[3-(1-cyanoethyl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide?

The InChIKey is HLRDLTQSOREUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O3S/c1-13-6-7-17(33-22(36)16-5-3-4-15(10-16)14(2)12-30)11-18(13)34-23(37)21-19(35-25(38)26(27,28)29)20-24(39-21)32-9-8-31-20/h3-11,14H,1-2H3,(H,33,36)(H,34,37)(H,35,38).

What are the key properties of N-[5-[[3-(1-cyanoethyl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide?

N-[5-[[3-(1-cyanoethyl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide has a molecular weight of 552.54 g/mol, XLogP of 5.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-(1-cyanoethyl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide is sourced from PubChem (CID 162564481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).