(E)-3-[2-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide

C18H17FN4O2 — CID 118267527

IUPAC(E)-3-[2-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILESCC(C)(O)c1cc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3n2)ccc1F
InChIInChI=1S/C18H17FN4O2/c1-18(2,25)12-7-10(3-5-13(12)19)14-9-22-17-16(23-14)11(8-21-17)4-6-15(20)24/h3-9,25H,1-2H3,(H2,20,24)(H,21,22)/b6-4+
InChIKeyAULAZBAPYANQAS-GQCTYLIASA-N
MW340.36 g/mol
LogP2.49
Rot. Bonds4

About (E)-3-[2-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide

(E)-3-[2-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (PubChem CID 118267527) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is (E)-3-[2-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
PubChem CID118267527
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name(E)-3-[2-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILESCC(C)(O)c1cc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3n2)ccc1F
InChIInChI=1S/C18H17FN4O2/c1-18(2,25)12-7-10(3-5-13(12)19)14-9-22-17-16(23-14)11(8-21-17)4-6-15(20)24/h3-9,25H,1-2H3,(H2,20,24)(H,21,22)/b6-4+
InChIKeyAULAZBAPYANQAS-GQCTYLIASA-N
XLogP2.49
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The IUPAC name of (E)-3-[2-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (CID 118267527) is (E)-3-[2-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is CC(C)(O)c1cc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3n2)ccc1F.
What is the InChIKey of (E)-3-[2-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The InChIKey is AULAZBAPYANQAS-GQCTYLIASA-N. The full InChI is InChI=1S/C18H17FN4O2/c1-18(2,25)12-7-10(3-5-13(12)19)14-9-22-17-16(23-14)11(8-21-17)4-6-15(20)24/h3-9,25H,1-2H3,(H2,20,24)(H,21,22)/b6-4+.
What are the key properties of (E)-3-[2-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
(E)-3-[2-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide has a molecular weight of 340.36 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is sourced from PubChem (CID 118267527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).