4-[8-(3-iodopiperidin-1-yl)-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile

C27H24IN7O — CID 118657406

IUPAC4-[8-(3-iodopiperidin-1-yl)-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(N3CCCC(I)C3)c3nccn3c2-c2ccc(N3CCCC3=O)nc2)cc1
InChIInChI=1S/C27H24IN7O/c28-21-3-1-12-33(17-21)27-26-30-11-14-35(26)25(24(32-27)19-7-5-18(15-29)6-8-19)20-9-10-22(31-16-20)34-13-2-4-23(34)36/h5-11,14,16,21H,1-4,12-13,17H2
InChIKeyNEGYEQDWFSYTFW-UHFFFAOYSA-N
MW589.44 g/mol
LogP4.86
Rot. Bonds4

About 4-[8-(3-iodopiperidin-1-yl)-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile

4-[8-(3-iodopiperidin-1-yl)-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile (PubChem CID 118657406) has the molecular formula C27H24IN7O and a molecular weight of 589.44 g/mol. Its IUPAC name is 4-[8-(3-iodopiperidin-1-yl)-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-(3-iodopiperidin-1-yl)-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile
PubChem CID118657406
Molecular FormulaC27H24IN7O
Molecular Weight589.44 g/mol
Exact Mass589.11
IUPAC Name4-[8-(3-iodopiperidin-1-yl)-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(N3CCCC(I)C3)c3nccn3c2-c2ccc(N3CCCC3=O)nc2)cc1
InChIInChI=1S/C27H24IN7O/c28-21-3-1-12-33(17-21)27-26-30-11-14-35(26)25(24(32-27)19-7-5-18(15-29)6-8-19)20-9-10-22(31-16-20)34-13-2-4-23(34)36/h5-11,14,16,21H,1-4,12-13,17H2
InChIKeyNEGYEQDWFSYTFW-UHFFFAOYSA-N
XLogP4.86
TPSA90.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.44
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(3-iodopiperidin-1-yl)-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?
The IUPAC name of 4-[8-(3-iodopiperidin-1-yl)-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile (CID 118657406) is 4-[8-(3-iodopiperidin-1-yl)-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile.
What is the SMILES notation for 4-[8-(3-iodopiperidin-1-yl)-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?
The canonical SMILES for 4-[8-(3-iodopiperidin-1-yl)-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile is N#Cc1ccc(-c2nc(N3CCCC(I)C3)c3nccn3c2-c2ccc(N3CCCC3=O)nc2)cc1.
What is the InChIKey of 4-[8-(3-iodopiperidin-1-yl)-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?
The InChIKey is NEGYEQDWFSYTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24IN7O/c28-21-3-1-12-33(17-21)27-26-30-11-14-35(26)25(24(32-27)19-7-5-18(15-29)6-8-19)20-9-10-22(31-16-20)34-13-2-4-23(34)36/h5-11,14,16,21H,1-4,12-13,17H2.
What are the key properties of 4-[8-(3-iodopiperidin-1-yl)-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?
4-[8-(3-iodopiperidin-1-yl)-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile has a molecular weight of 589.44 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(3-iodopiperidin-1-yl)-5-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 118657406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).