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

C26H22N6O2 — CID 118641578

IUPACN-[3-[[7-[4-(3-cyanopyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(-c4ccc(N5CCC(C#N)C5)cc4)c3n2)c1
InChIInChI=1S/C26H22N6O2/c1-2-23(33)30-19-4-3-5-21(12-19)34-24-15-29-26-25(31-24)22(14-28-26)18-6-8-20(9-7-18)32-11-10-17(13-27)16-32/h2-9,12,14-15,17H,1,10-11,16H2,(H,28,29)(H,30,33)
InChIKeyFAKJCAWGAREOIL-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.89
Rot. Bonds6

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

N-[3-[[7-[4-(3-cyanopyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide (PubChem CID 118641578) has the molecular formula C26H22N6O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-[3-[[7-[4-(3-cyanopyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[7-[4-(3-cyanopyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
PubChem CID118641578
Molecular FormulaC26H22N6O2
Molecular Weight450.50 g/mol
Exact Mass450.18
IUPAC NameN-[3-[[7-[4-(3-cyanopyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(-c4ccc(N5CCC(C#N)C5)cc4)c3n2)c1
InChIInChI=1S/C26H22N6O2/c1-2-23(33)30-19-4-3-5-21(12-19)34-24-15-29-26-25(31-24)22(14-28-26)18-6-8-20(9-7-18)32-11-10-17(13-27)16-32/h2-9,12,14-15,17H,1,10-11,16H2,(H,28,29)(H,30,33)
InChIKeyFAKJCAWGAREOIL-UHFFFAOYSA-N
XLogP4.89
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.89
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-[4-(aminomethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641812
N-[3-[[7-(1-cyclopropylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641494
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-[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
2-fluoro-4-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
CID 118641701
N-[3-[[7-(4-fluoro-3-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118627698
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-(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-[3-[(2-methoxyacetyl)amino]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641653
N-[3-[[7-[1-(3-cyanopropanoyl)piperidin-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641559

Frequently Asked Questions

What is the IUPAC name of N-[3-[[7-[4-(3-cyanopyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[7-[4-(3-cyanopyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide (CID 118641578) is N-[3-[[7-[4-(3-cyanopyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[7-[4-(3-cyanopyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[7-[4-(3-cyanopyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(-c4ccc(N5CCC(C#N)C5)cc4)c3n2)c1.
What is the InChIKey of N-[3-[[7-[4-(3-cyanopyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is FAKJCAWGAREOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2/c1-2-23(33)30-19-4-3-5-21(12-19)34-24-15-29-26-25(31-24)22(14-28-26)18-6-8-20(9-7-18)32-11-10-17(13-27)16-32/h2-9,12,14-15,17H,1,10-11,16H2,(H,28,29)(H,30,33).
What are the key properties of N-[3-[[7-[4-(3-cyanopyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
N-[3-[[7-[4-(3-cyanopyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 450.50 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[7-[4-(3-cyanopyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 118641578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).