(E)-2-cyano-N,N-dimethyl-3-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide

C22H21N5O2 — CID 71472651

IUPAC(E)-2-cyano-N,N-dimethyl-3-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide
SMILESCC(C)C(=O)c1c[nH]c2ncc(-c3ccc(/C=C(\C#N)C(=O)N(C)C)cc3)nc12
InChIInChI=1S/C22H21N5O2/c1-13(2)20(28)17-11-24-21-19(17)26-18(12-25-21)15-7-5-14(6-8-15)9-16(10-23)22(29)27(3)4/h5-9,11-13H,1-4H3,(H,24,25)/b16-9+
InChIKeyQOFAIKDIHFPQGM-CXUHLZMHSA-N
MW387.44 g/mol
LogP3.46
Rot. Bonds5

About (E)-2-cyano-N,N-dimethyl-3-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide

(E)-2-cyano-N,N-dimethyl-3-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide (PubChem CID 71472651) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is (E)-2-cyano-N,N-dimethyl-3-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N,N-dimethyl-3-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide
PubChem CID71472651
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name(E)-2-cyano-N,N-dimethyl-3-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide
SMILESCC(C)C(=O)c1c[nH]c2ncc(-c3ccc(/C=C(\C#N)C(=O)N(C)C)cc3)nc12
InChIInChI=1S/C22H21N5O2/c1-13(2)20(28)17-11-24-21-19(17)26-18(12-25-21)15-7-5-14(6-8-15)9-16(10-23)22(29)27(3)4/h5-9,11-13H,1-4H3,(H,24,25)/b16-9+
InChIKeyQOFAIKDIHFPQGM-CXUHLZMHSA-N
XLogP3.46
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N,N-dimethyl-3-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N,N-dimethyl-3-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide (CID 71472651) is (E)-2-cyano-N,N-dimethyl-3-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N,N-dimethyl-3-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N,N-dimethyl-3-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide is CC(C)C(=O)c1c[nH]c2ncc(-c3ccc(/C=C(\C#N)C(=O)N(C)C)cc3)nc12.
What is the InChIKey of (E)-2-cyano-N,N-dimethyl-3-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide?
The InChIKey is QOFAIKDIHFPQGM-CXUHLZMHSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-13(2)20(28)17-11-24-21-19(17)26-18(12-25-21)15-7-5-14(6-8-15)9-16(10-23)22(29)27(3)4/h5-9,11-13H,1-4H3,(H,24,25)/b16-9+.
What are the key properties of (E)-2-cyano-N,N-dimethyl-3-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide?
(E)-2-cyano-N,N-dimethyl-3-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide has a molecular weight of 387.44 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N,N-dimethyl-3-[4-[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 71472651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).