1-[(3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone

C17H18N6O — CID 58177292

IUPAC1-[(3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C17H18N6O/c1-11(24)23-8-5-12(10-23)21-16-13(3-2-6-18-16)15-9-20-17-14(22-15)4-7-19-17/h2-4,6-7,9,12H,5,8,10H2,1H3,(H,18,21)(H,19,20)/t12-/m0/s1
InChIKeyVMYNMIVIUVJIHY-LBPRGKRZSA-N
MW322.37 g/mol
LogP2.05
Rot. Bonds3

About 1-[(3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone

1-[(3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone (PubChem CID 58177292) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-[(3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone
PubChem CID58177292
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name1-[(3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C17H18N6O/c1-11(24)23-8-5-12(10-23)21-16-13(3-2-6-18-16)15-9-20-17-14(22-15)4-7-19-17/h2-4,6-7,9,12H,5,8,10H2,1H3,(H,18,21)(H,19,20)/t12-/m0/s1
InChIKeyVMYNMIVIUVJIHY-LBPRGKRZSA-N
XLogP2.05
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone (CID 58177292) is 1-[(3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1.
What is the InChIKey of 1-[(3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone?
The InChIKey is VMYNMIVIUVJIHY-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N6O/c1-11(24)23-8-5-12(10-23)21-16-13(3-2-6-18-16)15-9-20-17-14(22-15)4-7-19-17/h2-4,6-7,9,12H,5,8,10H2,1H3,(H,18,21)(H,19,20)/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone?
1-[(3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone has a molecular weight of 322.37 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 58177292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).