N-(cyanomethyl)-2-fluoro-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide

C24H17FN6O3 — CID 118641519

IUPACN-(cyanomethyl)-2-fluoro-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
SMILESC=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(-c4ccc(F)c(C(=O)NCC#N)c4)c3n2)c1
InChIInChI=1S/C24H17FN6O3/c1-2-20(32)30-15-4-3-5-16(11-15)34-21-13-29-23-22(31-21)18(12-28-23)14-6-7-19(25)17(10-14)24(33)27-9-8-26/h2-7,10-13H,1,9H2,(H,27,33)(H,28,29)(H,30,32)
InChIKeyPWRZXWWURYVFQU-UHFFFAOYSA-N
MW456.44 g/mol
LogP3.93
Rot. Bonds7

About N-(cyanomethyl)-2-fluoro-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide

N-(cyanomethyl)-2-fluoro-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide (PubChem CID 118641519) has the molecular formula C24H17FN6O3 and a molecular weight of 456.44 g/mol. Its IUPAC name is N-(cyanomethyl)-2-fluoro-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-fluoro-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
PubChem CID118641519
Molecular FormulaC24H17FN6O3
Molecular Weight456.44 g/mol
Exact Mass456.13
IUPAC NameN-(cyanomethyl)-2-fluoro-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
SMILESC=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(-c4ccc(F)c(C(=O)NCC#N)c4)c3n2)c1
InChIInChI=1S/C24H17FN6O3/c1-2-20(32)30-15-4-3-5-16(11-15)34-21-13-29-23-22(31-21)18(12-28-23)14-6-7-19(25)17(10-14)24(33)27-9-8-26/h2-7,10-13H,1,9H2,(H,27,33)(H,28,29)(H,30,32)
InChIKeyPWRZXWWURYVFQU-UHFFFAOYSA-N
XLogP3.93
TPSA132.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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-(aminomethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641812
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-(6-pyridin-4-yl-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641473
N-[3-[[7-[4-(2-cyanoethylamino)-2-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641690
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-[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-[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-(2-phenoxyethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641632
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

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-fluoro-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The IUPAC name of N-(cyanomethyl)-2-fluoro-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide (CID 118641519) is N-(cyanomethyl)-2-fluoro-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide.
What is the SMILES notation for N-(cyanomethyl)-2-fluoro-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The canonical SMILES for N-(cyanomethyl)-2-fluoro-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide is C=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(-c4ccc(F)c(C(=O)NCC#N)c4)c3n2)c1.
What is the InChIKey of N-(cyanomethyl)-2-fluoro-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The InChIKey is PWRZXWWURYVFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN6O3/c1-2-20(32)30-15-4-3-5-16(11-15)34-21-13-29-23-22(31-21)18(12-28-23)14-6-7-19(25)17(10-14)24(33)27-9-8-26/h2-7,10-13H,1,9H2,(H,27,33)(H,28,29)(H,30,32).
What are the key properties of N-(cyanomethyl)-2-fluoro-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
N-(cyanomethyl)-2-fluoro-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide has a molecular weight of 456.44 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-fluoro-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide is sourced from PubChem (CID 118641519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).