2-cyano-N-[3-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1H-indol-5-yl]acetamide

C26H19N7O3 — CID 118641545

IUPAC2-cyano-N-[3-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1H-indol-5-yl]acetamide
SMILESC=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(-c4c[nH]c5ccc(NC(=O)CC#N)cc45)c3n2)c1
InChIInChI=1S/C26H19N7O3/c1-2-22(34)31-15-4-3-5-17(10-15)36-24-14-30-26-25(33-24)20(13-29-26)19-12-28-21-7-6-16(11-18(19)21)32-23(35)8-9-27/h2-7,10-14,28H,1,8H2,(H,29,30)(H,31,34)(H,32,35)
InChIKeyUDHOMIJLGDIIIZ-UHFFFAOYSA-N
MW477.48 g/mol
LogP4.88
Rot. Bonds7

About 2-cyano-N-[3-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1H-indol-5-yl]acetamide

2-cyano-N-[3-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1H-indol-5-yl]acetamide (PubChem CID 118641545) has the molecular formula C26H19N7O3 and a molecular weight of 477.48 g/mol. Its IUPAC name is 2-cyano-N-[3-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1H-indol-5-yl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[3-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1H-indol-5-yl]acetamide
PubChem CID118641545
Molecular FormulaC26H19N7O3
Molecular Weight477.48 g/mol
Exact Mass477.15
IUPAC Name2-cyano-N-[3-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1H-indol-5-yl]acetamide
SMILESC=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(-c4c[nH]c5ccc(NC(=O)CC#N)cc45)c3n2)c1
InChIInChI=1S/C26H19N7O3/c1-2-22(34)31-15-4-3-5-17(10-15)36-24-14-30-26-25(33-24)20(13-29-26)19-12-28-21-7-6-16(11-18(19)21)32-23(35)8-9-27/h2-7,10-14,28H,1,8H2,(H,29,30)(H,31,34)(H,32,35)
InChIKeyUDHOMIJLGDIIIZ-UHFFFAOYSA-N
XLogP4.88
TPSA148.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[7-[3-[(2-methoxyacetyl)amino]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641653
N-[3-[[7-[4-(2-cyanoethylamino)-2-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641690
N-[3-[[7-[4-(aminomethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641812
N-(cyanomethyl)-2-fluoro-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
CID 118641519
N-[3-[[7-[6-(1H-pyrazol-4-yl)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641640
N-[3-[[7-(1H-indazol-6-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641773
N-[3-[[7-(1,2,3,6-tetrahydropyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641778
N-[3-[[7-(6-pyridin-4-yl-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641473
N-[3-[[7-[2-(cyclobutylamino)-2-oxoethyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641500
N-[3-[[7-(4-amino-6-oxo-1H-pyridin-2-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641657
N-[3-[[7-(4-fluoro-3-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118627698
2-fluoro-4-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
CID 118641701

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[3-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1H-indol-5-yl]acetamide?
The IUPAC name of 2-cyano-N-[3-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1H-indol-5-yl]acetamide (CID 118641545) is 2-cyano-N-[3-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1H-indol-5-yl]acetamide.
What is the SMILES notation for 2-cyano-N-[3-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1H-indol-5-yl]acetamide?
The canonical SMILES for 2-cyano-N-[3-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1H-indol-5-yl]acetamide is C=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(-c4c[nH]c5ccc(NC(=O)CC#N)cc45)c3n2)c1.
What is the InChIKey of 2-cyano-N-[3-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1H-indol-5-yl]acetamide?
The InChIKey is UDHOMIJLGDIIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N7O3/c1-2-22(34)31-15-4-3-5-17(10-15)36-24-14-30-26-25(33-24)20(13-29-26)19-12-28-21-7-6-16(11-18(19)21)32-23(35)8-9-27/h2-7,10-14,28H,1,8H2,(H,29,30)(H,31,34)(H,32,35).
What are the key properties of 2-cyano-N-[3-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1H-indol-5-yl]acetamide?
2-cyano-N-[3-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1H-indol-5-yl]acetamide has a molecular weight of 477.48 g/mol, XLogP of 4.88, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[3-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1H-indol-5-yl]acetamide is sourced from PubChem (CID 118641545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).