N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[3-[3-(trifluoromethyl)phenyl]propanoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C27H27F3N4O2S — CID 58522112

About N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[3-[3-(trifluoromethyl)phenyl]propanoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[3-[3-(trifluoromethyl)phenyl]propanoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 58522112) has the molecular formula C27H27F3N4O2S and a molecular weight of 528.60 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[3-[3-(trifluoromethyl)phenyl]propanoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[3-[3-(trifluoromethyl)phenyl]propanoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 58522112
• Molecular Formula: C27H27F3N4O2S
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.18
• IUPAC Name: N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[3-[3-(trifluoromethyl)phenyl]propanoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: C[C@H](NC(=O)c1c[nH]c2ncc(-c3ccc(C(=O)CCc4cccc(C(F)(F)F)c4)s3)nc12)C(C)(C)C
• InChI: InChI=1S/C27H27F3N4O2S/c1-15(26(2,3)4)33-25(36)18-13-31-24-23(18)34-19(14-32-24)21-10-11-22(37-21)20(35)9-8-16-6-5-7-17(12-16)27(28,29)30/h5-7,10-15H,8-9H2,1-4H3,(H,31,32)(H,33,36)/t15-/m0/s1
• InChIKey: KYQPAIFXXZXBLA-HNNXBMFYSA-N
• XLogP: 6.69
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[3-[3-(trifluoromethyl)phenyl]propanoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[3-[3-(trifluoromethyl)phenyl]propanoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 58522112) is N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[3-[3-(trifluoromethyl)phenyl]propanoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

What is the SMILES notation for N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[3-[3-(trifluoromethyl)phenyl]propanoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[3-[3-(trifluoromethyl)phenyl]propanoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C[C@H](NC(=O)c1c[nH]c2ncc(-c3ccc(C(=O)CCc4cccc(C(F)(F)F)c4)s3)nc12)C(C)(C)C.

What is the InChIKey of N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[3-[3-(trifluoromethyl)phenyl]propanoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is KYQPAIFXXZXBLA-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H27F3N4O2S/c1-15(26(2,3)4)33-25(36)18-13-31-24-23(18)34-19(14-32-24)21-10-11-22(37-21)20(35)9-8-16-6-5-7-17(12-16)27(28,29)30/h5-7,10-15H,8-9H2,1-4H3,(H,31,32)(H,33,36)/t15-/m0/s1.

What are the key properties of N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[3-[3-(trifluoromethyl)phenyl]propanoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[3-[3-(trifluoromethyl)phenyl]propanoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 528.60 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[3-[3-(trifluoromethyl)phenyl]propanoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 58522112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).