[2-[(5-bromopyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]methanone

C20H17BrFN5O2 — CID 90445465

IUPAC[2-[(5-bromopyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]methanone
SMILESO=C(c1cccc(F)c1-c1ncco1)N1C2CCC1C(Nc1cnc(Br)cn1)C2
InChIInChI=1S/C20H17BrFN5O2/c21-16-9-25-17(10-24-16)26-14-8-11-4-5-15(14)27(11)20(28)12-2-1-3-13(22)18(12)19-23-6-7-29-19/h1-3,6-7,9-11,14-15H,4-5,8H2,(H,25,26)
InChIKeyHALWZSAWJQFVTG-UHFFFAOYSA-N
MW458.29 g/mol
LogP3.89
Rot. Bonds4

About [2-[(5-bromopyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]methanone

[2-[(5-bromopyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]methanone (PubChem CID 90445465) has the molecular formula C20H17BrFN5O2 and a molecular weight of 458.29 g/mol. Its IUPAC name is [2-[(5-bromopyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-[(5-bromopyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]methanone
PubChem CID90445465
Molecular FormulaC20H17BrFN5O2
Molecular Weight458.29 g/mol
Exact Mass457.05
IUPAC Name[2-[(5-bromopyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]methanone
SMILESO=C(c1cccc(F)c1-c1ncco1)N1C2CCC1C(Nc1cnc(Br)cn1)C2
InChIInChI=1S/C20H17BrFN5O2/c21-16-9-25-17(10-24-16)26-14-8-11-4-5-15(14)27(11)20(28)12-2-1-3-13(22)18(12)19-23-6-7-29-19/h1-3,6-7,9-11,14-15H,4-5,8H2,(H,25,26)
InChIKeyHALWZSAWJQFVTG-UHFFFAOYSA-N
XLogP3.89
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.29
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(5-bromopyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-bromopyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]methanone?
The IUPAC name of [2-[(5-bromopyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]methanone (CID 90445465) is [2-[(5-bromopyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-[(5-bromopyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-[(5-bromopyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]methanone is O=C(c1cccc(F)c1-c1ncco1)N1C2CCC1C(Nc1cnc(Br)cn1)C2.
What is the InChIKey of [2-[(5-bromopyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]methanone?
The InChIKey is HALWZSAWJQFVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN5O2/c21-16-9-25-17(10-24-16)26-14-8-11-4-5-15(14)27(11)20(28)12-2-1-3-13(22)18(12)19-23-6-7-29-19/h1-3,6-7,9-11,14-15H,4-5,8H2,(H,25,26).
What are the key properties of [2-[(5-bromopyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]methanone?
[2-[(5-bromopyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]methanone has a molecular weight of 458.29 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-bromopyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90445465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).