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

C27H21F3N6O3S — CID 86680170

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

N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide (PubChem CID 86680170) has the molecular formula C27H21F3N6O3S and a molecular weight of 566.57 g/mol. Its IUPAC name is N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide
• PubChem CID: 86680170
• Molecular Formula: C27H21F3N6O3S
• Molecular Weight: 566.57 g/mol
• Exact Mass: 566.13
• IUPAC Name: N-[5-[[3-(2-cyanopropan-2-yl)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)C#N)c2)cc1NC(=O)c1sc2nccnc2c1NC(=O)C(F)(F)F
• InChI: InChI=1S/C27H21F3N6O3S/c1-14-7-8-17(34-22(37)15-5-4-6-16(11-15)26(2,3)13-31)12-18(14)35-23(38)21-19(36-25(39)27(28,29)30)20-24(40-21)33-10-9-32-20/h4-12H,1-3H3,(H,34,37)(H,35,38)(H,36,39)
• InChIKey: ULBUWQQYLIEFBK-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 136.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.57
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide (CID 86680170) is N-[5-[[3-(2-cyanopropan-2-yl)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-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide?

The canonical SMILES for N-[5-[[3-(2-cyanopropan-2-yl)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)C#N)c2)cc1NC(=O)c1sc2nccnc2c1NC(=O)C(F)(F)F.

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

The InChIKey is ULBUWQQYLIEFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O3S/c1-14-7-8-17(34-22(37)15-5-4-6-16(11-15)26(2,3)13-31)12-18(14)35-23(38)21-19(36-25(39)27(28,29)30)20-24(40-21)33-10-9-32-20/h4-12H,1-3H3,(H,34,37)(H,35,38)(H,36,39).

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

N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide has a molecular weight of 566.57 g/mol, XLogP of 5.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxamide is sourced from PubChem (CID 86680170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).