1-(4-fluorophenyl)-N-(1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl)-1,2,4-triazole-3-carboxamide;1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid;methane;(3R)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine

C41H42F2N14O3 — CID 158367177

About 1-(4-fluorophenyl)-N-(1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl)-1,2,4-triazole-3-carboxamide;1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid;methane;(3R)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine

1-(4-fluorophenyl)-N-(1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl)-1,2,4-triazole-3-carboxamide;1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid;methane;(3R)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine (PubChem CID 158367177) has the molecular formula C41H42F2N14O3 and a molecular weight of 816.88 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-(1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl)-1,2,4-triazole-3-carboxamide;1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid;methane;(3R)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-N-(1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl)-1,2,4-triazole-3-carboxamide;1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid;methane;(3R)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine
• PubChem CID: 158367177
• Molecular Formula: C41H42F2N14O3
• Molecular Weight: 816.88 g/mol
• Exact Mass: 816.35
• IUPAC Name: 1-(4-fluorophenyl)-N-(1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl)-1,2,4-triazole-3-carboxamide;1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid;methane;(3R)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine
• SMILES: C.N[C@@H]1CCN(c2nccn3cccc23)C1.O=C(NC1CCN(c2nccn3cccc23)C1)c1ncn(-c2ccc(F)cc2)n1.O=C(O)c1ncn(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C20H18FN7O.C11H14N4.C9H6FN3O2.CH4/c21-14-3-5-16(6-4-14)28-13-23-18(25-28)20(29)24-15-7-10-27(12-15)19-17-2-1-9-26(17)11-8-22-19;12-9-3-6-15(8-9)11-10-2-1-5-14(10)7-4-13-11;10-6-1-3-7(4-2-6)13-5-11-8(12-13)9(14)15;/h1-6,8-9,11,13,15H,7,10,12H2,(H,24,29);1-2,4-5,7,9H,3,6,8,12H2;1-5H,(H,14,15);1H4/t;9-;;/m.1../s1
• InChIKey: GUEBPUICBWLXSW-SBTMYENZSA-N
• XLogP: 4.68
• TPSA: 194.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.88
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 1-(4-fluorophenyl)-N-(1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl)-1,2,4-triazole-3-carboxamide;1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid;methane;(3R)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine (CID 158367177) is 1-(4-fluorophenyl)-N-(1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl)-1,2,4-triazole-3-carboxamide;1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid;methane;(3R)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine.

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

The canonical SMILES for 1-(4-fluorophenyl)-N-(1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl)-1,2,4-triazole-3-carboxamide;1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid;methane;(3R)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine is C.N[C@@H]1CCN(c2nccn3cccc23)C1.O=C(NC1CCN(c2nccn3cccc23)C1)c1ncn(-c2ccc(F)cc2)n1.O=C(O)c1ncn(-c2ccc(F)cc2)n1.

What is the InChIKey of 1-(4-fluorophenyl)-N-(1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl)-1,2,4-triazole-3-carboxamide;1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid;methane;(3R)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?

The InChIKey is GUEBPUICBWLXSW-SBTMYENZSA-N. The full InChI is InChI=1S/C20H18FN7O.C11H14N4.C9H6FN3O2.CH4/c21-14-3-5-16(6-4-14)28-13-23-18(25-28)20(29)24-15-7-10-27(12-15)19-17-2-1-9-26(17)11-8-22-19;12-9-3-6-15(8-9)11-10-2-1-5-14(10)7-4-13-11;10-6-1-3-7(4-2-6)13-5-11-8(12-13)9(14)15;/h1-6,8-9,11,13,15H,7,10,12H2,(H,24,29);1-2,4-5,7,9H,3,6,8,12H2;1-5H,(H,14,15);1H4/t;9-;;/m.1../s1.

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

1-(4-fluorophenyl)-N-(1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl)-1,2,4-triazole-3-carboxamide;1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid;methane;(3R)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine has a molecular weight of 816.88 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-N-(1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl)-1,2,4-triazole-3-carboxamide;1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid;methane;(3R)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine is sourced from PubChem (CID 158367177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).