4-[2-(5-fluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-methylbutan-2-one

C18H18FN3O2 — CID 68627043

IUPAC4-[2-(5-fluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-methylbutan-2-one
SMILESCOc1ccc(F)cc1-c1cnc2[nH]cc(CC(C)C(C)=O)c2n1
InChIInChI=1S/C18H18FN3O2/c1-10(11(2)23)6-12-8-20-18-17(12)22-15(9-21-18)14-7-13(19)4-5-16(14)24-3/h4-5,7-10H,6H2,1-3H3,(H,20,21)
InChIKeyBWIBAVGTGKDOHJ-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.54
Rot. Bonds5

About 4-[2-(5-fluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-methylbutan-2-one

4-[2-(5-fluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-methylbutan-2-one (PubChem CID 68627043) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is 4-[2-(5-fluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name4-[2-(5-fluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-methylbutan-2-one
PubChem CID68627043
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name4-[2-(5-fluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-methylbutan-2-one
SMILESCOc1ccc(F)cc1-c1cnc2[nH]cc(CC(C)C(C)=O)c2n1
InChIInChI=1S/C18H18FN3O2/c1-10(11(2)23)6-12-8-20-18-17(12)22-15(9-21-18)14-7-13(19)4-5-16(14)24-3/h4-5,7-10H,6H2,1-3H3,(H,20,21)
InChIKeyBWIBAVGTGKDOHJ-UHFFFAOYSA-N
XLogP3.54
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-4-methylpentan-2-one
CID 91177029
6-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazine-2-carboxylic acid
CID 140533496
1-[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]ethanone
CID 116901449
1-ethyl-3-[3-(5-fluoro-2-methoxyphenyl)pyrido[2,3-b]pyrazin-6-yl]urea
CID 25150944
[5-(5-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]methanol
CID 116878261
4-ethoxy-6-(5-fluoro-2-methoxyphenyl)pteridin-2-amine
CID 68776540
1-[2-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-4-yl]propan-2-one
CID 116890244
4-(5-fluoro-2-methoxyphenyl)-1H-pyrimidin-6-one
CID 136769276
2-[5-(5-fluoro-2-methoxyphenyl)-1H-pyrazol-4-yl]acetic acid
CID 82297374
1-[5-(5-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]ethanone
CID 116880628
N-(3,4-dimethylphenyl)-6-(5-fluoro-2-methoxyphenyl)pyridine-3-carboxamide
CID 58639554
1-[5-(5-fluoro-2-methoxyphenyl)-1,2-oxazol-3-yl]ethanone
CID 82129338

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-fluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-methylbutan-2-one?
The IUPAC name of 4-[2-(5-fluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-methylbutan-2-one (CID 68627043) is 4-[2-(5-fluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-methylbutan-2-one.
What is the SMILES notation for 4-[2-(5-fluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-methylbutan-2-one?
The canonical SMILES for 4-[2-(5-fluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-methylbutan-2-one is COc1ccc(F)cc1-c1cnc2[nH]cc(CC(C)C(C)=O)c2n1.
What is the InChIKey of 4-[2-(5-fluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-methylbutan-2-one?
The InChIKey is BWIBAVGTGKDOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2/c1-10(11(2)23)6-12-8-20-18-17(12)22-15(9-21-18)14-7-13(19)4-5-16(14)24-3/h4-5,7-10H,6H2,1-3H3,(H,20,21).
What are the key properties of 4-[2-(5-fluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-methylbutan-2-one?
4-[2-(5-fluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-methylbutan-2-one has a molecular weight of 327.36 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-fluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-methylbutan-2-one is sourced from PubChem (CID 68627043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).