2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]acetonitrile

C18H13FN4O — CID 90313445

IUPAC2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
InChIInChI=1S/C18H13FN4O/c19-15-9-12(13-3-1-2-4-17(13)24-8-7-20)5-6-14(15)16-10-23-18(21)11-22-16/h1-6,9-11H,8H2,(H2,21,23)
InChIKeySHZMBOLJHMZNRQ-UHFFFAOYSA-N
MW320.33 g/mol
LogP3.43
Rot. Bonds4

About 2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]acetonitrile

2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]acetonitrile (PubChem CID 90313445) has the molecular formula C18H13FN4O and a molecular weight of 320.33 g/mol. Its IUPAC name is 2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]acetonitrile
PubChem CID90313445
Molecular FormulaC18H13FN4O
Molecular Weight320.33 g/mol
Exact Mass320.11
IUPAC Name2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
InChIInChI=1S/C18H13FN4O/c19-15-9-12(13-3-1-2-4-17(13)24-8-7-20)5-6-14(15)16-10-23-18(21)11-22-16/h1-6,9-11H,8H2,(H2,21,23)
InChIKeySHZMBOLJHMZNRQ-UHFFFAOYSA-N
XLogP3.43
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]acetonitrile (CID 90313445) is 2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]acetonitrile is N#CCOc1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1.
What is the InChIKey of 2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]acetonitrile?
The InChIKey is SHZMBOLJHMZNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O/c19-15-9-12(13-3-1-2-4-17(13)24-8-7-20)5-6-14(15)16-10-23-18(21)11-22-16/h1-6,9-11H,8H2,(H2,21,23).
What are the key properties of 2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]acetonitrile?
2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]acetonitrile has a molecular weight of 320.33 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]acetonitrile is sourced from PubChem (CID 90313445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).