N-[3-[[7-[1-(3-cyanopropanoyl)piperidin-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide

C24H24N6O3 — CID 118641559

IUPACN-[3-[[7-[1-(3-cyanopropanoyl)piperidin-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(C4CCN(C(=O)CCC#N)CC4)c3n2)c1
InChIInChI=1S/C24H24N6O3/c1-2-20(31)28-17-5-3-6-18(13-17)33-21-15-27-24-23(29-21)19(14-26-24)16-8-11-30(12-9-16)22(32)7-4-10-25/h2-3,5-6,13-16H,1,4,7-9,11-12H2,(H,26,27)(H,28,31)
InChIKeyJHXXVDJKXMSEJT-UHFFFAOYSA-N
MW444.50 g/mol
LogP3.88
Rot. Bonds7

About N-[3-[[7-[1-(3-cyanopropanoyl)piperidin-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide

N-[3-[[7-[1-(3-cyanopropanoyl)piperidin-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide (PubChem CID 118641559) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is N-[3-[[7-[1-(3-cyanopropanoyl)piperidin-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[7-[1-(3-cyanopropanoyl)piperidin-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
PubChem CID118641559
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC NameN-[3-[[7-[1-(3-cyanopropanoyl)piperidin-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(C4CCN(C(=O)CCC#N)CC4)c3n2)c1
InChIInChI=1S/C24H24N6O3/c1-2-20(31)28-17-5-3-6-18(13-17)33-21-15-27-24-23(29-21)19(14-26-24)16-8-11-30(12-9-16)22(32)7-4-10-25/h2-3,5-6,13-16H,1,4,7-9,11-12H2,(H,26,27)(H,28,31)
InChIKeyJHXXVDJKXMSEJT-UHFFFAOYSA-N
XLogP3.88
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.88
H-Bond Donors ≤ 52
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-[2-(cyclobutylamino)-2-oxoethyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641500
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-(3-cyanopyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641578
N-[3-[[7-(1-cyclopropylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641494
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
N-[3-[[7-[4-(aminomethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641812
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-[(1S,2R)-2-aminocyclohexyl]-2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118641797
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-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641617
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-[3-[(2-methoxyacetyl)amino]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641653

Frequently Asked Questions

What is the IUPAC name of N-[3-[[7-[1-(3-cyanopropanoyl)piperidin-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[7-[1-(3-cyanopropanoyl)piperidin-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide (CID 118641559) is N-[3-[[7-[1-(3-cyanopropanoyl)piperidin-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[7-[1-(3-cyanopropanoyl)piperidin-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[7-[1-(3-cyanopropanoyl)piperidin-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(C4CCN(C(=O)CCC#N)CC4)c3n2)c1.
What is the InChIKey of N-[3-[[7-[1-(3-cyanopropanoyl)piperidin-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is JHXXVDJKXMSEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-2-20(31)28-17-5-3-6-18(13-17)33-21-15-27-24-23(29-21)19(14-26-24)16-8-11-30(12-9-16)22(32)7-4-10-25/h2-3,5-6,13-16H,1,4,7-9,11-12H2,(H,26,27)(H,28,31).
What are the key properties of N-[3-[[7-[1-(3-cyanopropanoyl)piperidin-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
N-[3-[[7-[1-(3-cyanopropanoyl)piperidin-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 444.50 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[7-[1-(3-cyanopropanoyl)piperidin-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 118641559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).