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

C40H40N14O3 — CID 158777845

IUPAC1-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]triazole-4-carboxamide;1-phenyltriazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine
SMILESN[C@H]1CCN(c2nccn3cccc23)C1.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1cn(-c2ccccc2)nn1.O=C(O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C20H19N7O.C11H14N4.C9H7N3O2/c28-20(17-14-27(24-23-17)16-5-2-1-3-6-16)22-15-8-11-26(13-15)19-18-7-4-10-25(18)12-9-21-19;12-9-3-6-15(8-9)11-10-2-1-5-14(10)7-4-13-11;13-9(14)8-6-12(11-10-8)7-4-2-1-3-5-7/h1-7,9-10,12,14-15H,8,11,13H2,(H,22,28);1-2,4-5,7,9H,3,6,8,12H2;1-6H,(H,13,14)/t15-;9-;/m00./s1
InChIKeyIQRSKNUOYNAURZ-NLNGKRTRSA-N
MW764.86 g/mol
LogP3.76
Rot. Bonds7

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

1-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]triazole-4-carboxamide;1-phenyltriazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine (PubChem CID 158777845) has the molecular formula C40H40N14O3 and a molecular weight of 764.86 g/mol. Its IUPAC name is 1-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]triazole-4-carboxamide;1-phenyltriazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]triazole-4-carboxamide;1-phenyltriazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine
PubChem CID158777845
Molecular FormulaC40H40N14O3
Molecular Weight764.86 g/mol
Exact Mass764.34
IUPAC Name1-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]triazole-4-carboxamide;1-phenyltriazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine
SMILESN[C@H]1CCN(c2nccn3cccc23)C1.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1cn(-c2ccccc2)nn1.O=C(O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C20H19N7O.C11H14N4.C9H7N3O2/c28-20(17-14-27(24-23-17)16-5-2-1-3-6-16)22-15-8-11-26(13-15)19-18-7-4-10-25(18)12-9-21-19;12-9-3-6-15(8-9)11-10-2-1-5-14(10)7-4-13-11;13-9(14)8-6-12(11-10-8)7-4-2-1-3-5-7/h1-7,9-10,12,14-15H,8,11,13H2,(H,22,28);1-2,4-5,7,9H,3,6,8,12H2;1-6H,(H,13,14)/t15-;9-;/m00./s1
InChIKeyIQRSKNUOYNAURZ-NLNGKRTRSA-N
XLogP3.76
TPSA194.92 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.86
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]triazole-4-carboxamide;1-phenyltriazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?
The IUPAC name of 1-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]triazole-4-carboxamide;1-phenyltriazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine (CID 158777845) is 1-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]triazole-4-carboxamide;1-phenyltriazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine.
What is the SMILES notation for 1-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]triazole-4-carboxamide;1-phenyltriazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?
The canonical SMILES for 1-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]triazole-4-carboxamide;1-phenyltriazole-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)c1cn(-c2ccccc2)nn1.O=C(O)c1cn(-c2ccccc2)nn1.
What is the InChIKey of 1-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]triazole-4-carboxamide;1-phenyltriazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?
The InChIKey is IQRSKNUOYNAURZ-NLNGKRTRSA-N. The full InChI is InChI=1S/C20H19N7O.C11H14N4.C9H7N3O2/c28-20(17-14-27(24-23-17)16-5-2-1-3-6-16)22-15-8-11-26(13-15)19-18-7-4-10-25(18)12-9-21-19;12-9-3-6-15(8-9)11-10-2-1-5-14(10)7-4-13-11;13-9(14)8-6-12(11-10-8)7-4-2-1-3-5-7/h1-7,9-10,12,14-15H,8,11,13H2,(H,22,28);1-2,4-5,7,9H,3,6,8,12H2;1-6H,(H,13,14)/t15-;9-;/m00./s1.
What are the key properties of 1-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]triazole-4-carboxamide;1-phenyltriazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine?
1-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]triazole-4-carboxamide;1-phenyltriazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine has a molecular weight of 764.86 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]triazole-4-carboxamide;1-phenyltriazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine is sourced from PubChem (CID 158777845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).