(E)-3-[2-[4-(4-propan-2-ylbenzoyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide

C25H22N4O2 — CID 118267521

IUPAC(E)-3-[2-[4-(4-propan-2-ylbenzoyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILESCC(C)c1ccc(C(=O)c2ccc(-c3cnc4[nH]cc(/C=C/C(N)=O)c4n3)cc2)cc1
InChIInChI=1S/C25H22N4O2/c1-15(2)16-3-7-18(8-4-16)24(31)19-9-5-17(6-10-19)21-14-28-25-23(29-21)20(13-27-25)11-12-22(26)30/h3-15H,1-2H3,(H2,26,30)(H,27,28)/b12-11+
InChIKeyZRABFJQXXMICCK-VAWYXSNFSA-N
MW410.48 g/mol
LogP4.48
Rot. Bonds6

About (E)-3-[2-[4-(4-propan-2-ylbenzoyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide

(E)-3-[2-[4-(4-propan-2-ylbenzoyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (PubChem CID 118267521) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is (E)-3-[2-[4-(4-propan-2-ylbenzoyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[4-(4-propan-2-ylbenzoyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
PubChem CID118267521
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name(E)-3-[2-[4-(4-propan-2-ylbenzoyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILESCC(C)c1ccc(C(=O)c2ccc(-c3cnc4[nH]cc(/C=C/C(N)=O)c4n3)cc2)cc1
InChIInChI=1S/C25H22N4O2/c1-15(2)16-3-7-18(8-4-16)24(31)19-9-5-17(6-10-19)21-14-28-25-23(29-21)20(13-27-25)11-12-22(26)30/h3-15H,1-2H3,(H2,26,30)(H,27,28)/b12-11+
InChIKeyZRABFJQXXMICCK-VAWYXSNFSA-N
XLogP4.48
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[4-(4-propan-2-ylbenzoyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The IUPAC name of (E)-3-[2-[4-(4-propan-2-ylbenzoyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (CID 118267521) is (E)-3-[2-[4-(4-propan-2-ylbenzoyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[4-(4-propan-2-ylbenzoyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-[4-(4-propan-2-ylbenzoyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is CC(C)c1ccc(C(=O)c2ccc(-c3cnc4[nH]cc(/C=C/C(N)=O)c4n3)cc2)cc1.
What is the InChIKey of (E)-3-[2-[4-(4-propan-2-ylbenzoyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The InChIKey is ZRABFJQXXMICCK-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-15(2)16-3-7-18(8-4-16)24(31)19-9-5-17(6-10-19)21-14-28-25-23(29-21)20(13-27-25)11-12-22(26)30/h3-15H,1-2H3,(H2,26,30)(H,27,28)/b12-11+.
What are the key properties of (E)-3-[2-[4-(4-propan-2-ylbenzoyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
(E)-3-[2-[4-(4-propan-2-ylbenzoyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide has a molecular weight of 410.48 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[4-(4-propan-2-ylbenzoyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is sourced from PubChem (CID 118267521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).