N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(1-pyridin-3-ylethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C25H28N6O2S — CID 58522313

About N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(1-pyridin-3-ylethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(1-pyridin-3-ylethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 58522313) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(1-pyridin-3-ylethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(1-pyridin-3-ylethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 58522313
• Molecular Formula: C25H28N6O2S
• Molecular Weight: 476.61 g/mol
• Exact Mass: 476.20
• IUPAC Name: N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(1-pyridin-3-ylethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: CC(NC(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N[C@@H](C)C(C)(C)C)c3n2)s1)c1cccnc1
• InChI: InChI=1S/C25H28N6O2S/c1-14(16-7-6-10-26-11-16)29-24(33)20-9-8-19(34-20)18-13-28-22-21(31-18)17(12-27-22)23(32)30-15(2)25(3,4)5/h6-15H,1-5H3,(H,27,28)(H,29,33)(H,30,32)/t14?,15-/m0/s1
• InChIKey: ZBWHKKLHZQCCGG-LOACHALJSA-N
• XLogP: 4.74
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(1-pyridin-3-ylethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(1-pyridin-3-ylethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 58522313) is N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(1-pyridin-3-ylethylcarbamoyl)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-(1-pyridin-3-ylethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(1-pyridin-3-ylethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(NC(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N[C@@H](C)C(C)(C)C)c3n2)s1)c1cccnc1.

What is the InChIKey of N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(1-pyridin-3-ylethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is ZBWHKKLHZQCCGG-LOACHALJSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-14(16-7-6-10-26-11-16)29-24(33)20-9-8-19(34-20)18-13-28-22-21(31-18)17(12-27-22)23(32)30-15(2)25(3,4)5/h6-15H,1-5H3,(H,27,28)(H,29,33)(H,30,32)/t14?,15-/m0/s1.

What are the key properties of N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(1-pyridin-3-ylethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(1-pyridin-3-ylethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 476.61 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(1-pyridin-3-ylethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 58522313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).