3-[2-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]pyrrol-1-yl]propanenitrile

C22H19N7O — CID 135755512

IUPAC3-[2-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]pyrrol-1-yl]propanenitrile
SMILESN#CCCn1cccc1-c1nc2cnccn2c1Nc1ccc2c(c1)CC/C2=N\O
InChIInChI=1S/C22H19N7O/c23-8-2-11-28-10-1-3-19(28)21-22(29-12-9-24-14-20(29)26-21)25-16-5-6-17-15(13-16)4-7-18(17)27-30/h1,3,5-6,9-10,12-14,25,30H,2,4,7,11H2/b27-18+
InChIKeyZKYAFDSFUSOBHS-OVVQPSECSA-N
MW397.44 g/mol
LogP3.98
Rot. Bonds5

About 3-[2-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]pyrrol-1-yl]propanenitrile

3-[2-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]pyrrol-1-yl]propanenitrile (PubChem CID 135755512) has the molecular formula C22H19N7O and a molecular weight of 397.44 g/mol. Its IUPAC name is 3-[2-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]pyrrol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]pyrrol-1-yl]propanenitrile
PubChem CID135755512
Molecular FormulaC22H19N7O
Molecular Weight397.44 g/mol
Exact Mass397.17
IUPAC Name3-[2-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]pyrrol-1-yl]propanenitrile
SMILESN#CCCn1cccc1-c1nc2cnccn2c1Nc1ccc2c(c1)CC/C2=N\O
InChIInChI=1S/C22H19N7O/c23-8-2-11-28-10-1-3-19(28)21-22(29-12-9-24-14-20(29)26-21)25-16-5-6-17-15(13-16)4-7-18(17)27-30/h1,3,5-6,9-10,12-14,25,30H,2,4,7,11H2/b27-18+
InChIKeyZKYAFDSFUSOBHS-OVVQPSECSA-N
XLogP3.98
TPSA103.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]pyrrol-1-yl]propanenitrile?
The IUPAC name of 3-[2-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]pyrrol-1-yl]propanenitrile (CID 135755512) is 3-[2-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]pyrrol-1-yl]propanenitrile.
What is the SMILES notation for 3-[2-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]pyrrol-1-yl]propanenitrile?
The canonical SMILES for 3-[2-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]pyrrol-1-yl]propanenitrile is N#CCCn1cccc1-c1nc2cnccn2c1Nc1ccc2c(c1)CC/C2=N\O.
What is the InChIKey of 3-[2-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]pyrrol-1-yl]propanenitrile?
The InChIKey is ZKYAFDSFUSOBHS-OVVQPSECSA-N. The full InChI is InChI=1S/C22H19N7O/c23-8-2-11-28-10-1-3-19(28)21-22(29-12-9-24-14-20(29)26-21)25-16-5-6-17-15(13-16)4-7-18(17)27-30/h1,3,5-6,9-10,12-14,25,30H,2,4,7,11H2/b27-18+.
What are the key properties of 3-[2-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]pyrrol-1-yl]propanenitrile?
3-[2-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]pyrrol-1-yl]propanenitrile has a molecular weight of 397.44 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]imidazo[1,2-a]pyrazin-2-yl]pyrrol-1-yl]propanenitrile is sourced from PubChem (CID 135755512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).