2-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine

C₄₂H₄₀N₁₀O₃S₂ — CID 158902100

About 2-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine

2-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine (PubChem CID 158902100) has the molecular formula C₄₂H₄₀N₁₀O₃S₂ and a molecular weight of 796.98 g/mol. Its IUPAC name is 2-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine.

Molecular Properties

• Compound Name: 2-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine
• PubChem CID: 158902100
• Molecular Formula: C₄₂H₄₀N₁₀O₃S₂
• Molecular Weight: 796.98 g/mol
• Exact Mass: 796.27
• IUPAC Name: 2-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine
• SMILES: N[C@H]1CCN(c2nccn3cccc23)C1.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1csc(-c2ccccc2)n1.O=C(O)c1csc(-c2ccccc2)n1
• InChI: InChI=1S/C21H19N5OS.C11H14N4.C10H7NO2S/c27-20(17-14-28-21(24-17)15-5-2-1-3-6-15)23-16-8-11-26(13-16)19-18-7-4-10-25(18)12-9-22-19;12-9-3-6-15(8-9)11-10-2-1-5-14(10)7-4-13-11;12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-7,9-10,12,14,16H,8,11,13H2,(H,23,27);1-2,4-5,7,9H,3,6,8,12H2;1-6H,(H,12,13)/t16-;9-;/m00./s1
• InChIKey: JFOPOASRYQTIAA-GBNWXFTMSA-N
• XLogP: 6.85
• TPSA: 159.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.98
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?

The IUPAC name of 2-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine (CID 158902100) is 2-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine.

What is the SMILES notation for 2-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?

The canonical SMILES for 2-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine is N[C@H]1CCN(c2nccn3cccc23)C1.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1csc(-c2ccccc2)n1.O=C(O)c1csc(-c2ccccc2)n1.

What is the InChIKey of 2-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?

The InChIKey is JFOPOASRYQTIAA-GBNWXFTMSA-N. The full InChI is InChI=1S/C21H19N5OS.C11H14N4.C10H7NO2S/c27-20(17-14-28-21(24-17)15-5-2-1-3-6-15)23-16-8-11-26(13-16)19-18-7-4-10-25(18)12-9-22-19;12-9-3-6-15(8-9)11-10-2-1-5-14(10)7-4-13-11;12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-7,9-10,12,14,16H,8,11,13H2,(H,23,27);1-2,4-5,7,9H,3,6,8,12H2;1-6H,(H,12,13)/t16-;9-;/m00./s1.

What are the key properties of 2-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?

2-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine has a molecular weight of 796.98 g/mol, XLogP of 6.85, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;2-phenyl-1,3-thiazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine is sourced from PubChem (CID 158902100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158902100 — identifiers, structure, computed properties (public domain)

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