1-bromo-3-(4-ethyl-2,2,5,5-tetrafluoro-1-bicyclo[2.2.2]octanyl)imidazo[1,5-a]pyrazin-8-amine

C16H17BrF4N4 — CID 121455838

IUPAC1-bromo-3-(4-ethyl-2,2,5,5-tetrafluoro-1-bicyclo[2.2.2]octanyl)imidazo[1,5-a]pyrazin-8-amine
SMILESCCC12CCC(c3nc(Br)c4c(N)nccn34)(CC1(F)F)C(F)(F)C2
InChIInChI=1S/C16H17BrF4N4/c1-2-13-3-4-14(8-15(13,18)19,16(20,21)7-13)12-24-10(17)9-11(22)23-5-6-25(9)12/h5-6H,2-4,7-8H2,1H3,(H2,22,23)
InChIKeyRUYXVPMAPJZKPL-UHFFFAOYSA-N
MW421.24 g/mol
LogP4.57
Rot. Bonds2

About 1-bromo-3-(4-ethyl-2,2,5,5-tetrafluoro-1-bicyclo[2.2.2]octanyl)imidazo[1,5-a]pyrazin-8-amine

1-bromo-3-(4-ethyl-2,2,5,5-tetrafluoro-1-bicyclo[2.2.2]octanyl)imidazo[1,5-a]pyrazin-8-amine (PubChem CID 121455838) has the molecular formula C16H17BrF4N4 and a molecular weight of 421.24 g/mol. Its IUPAC name is 1-bromo-3-(4-ethyl-2,2,5,5-tetrafluoro-1-bicyclo[2.2.2]octanyl)imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name1-bromo-3-(4-ethyl-2,2,5,5-tetrafluoro-1-bicyclo[2.2.2]octanyl)imidazo[1,5-a]pyrazin-8-amine
PubChem CID121455838
Molecular FormulaC16H17BrF4N4
Molecular Weight421.24 g/mol
Exact Mass420.06
IUPAC Name1-bromo-3-(4-ethyl-2,2,5,5-tetrafluoro-1-bicyclo[2.2.2]octanyl)imidazo[1,5-a]pyrazin-8-amine
SMILESCCC12CCC(c3nc(Br)c4c(N)nccn34)(CC1(F)F)C(F)(F)C2
InChIInChI=1S/C16H17BrF4N4/c1-2-13-3-4-14(8-15(13,18)19,16(20,21)7-13)12-24-10(17)9-11(22)23-5-6-25(9)12/h5-6H,2-4,7-8H2,1H3,(H2,22,23)
InChIKeyRUYXVPMAPJZKPL-UHFFFAOYSA-N
XLogP4.57
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4-ethyl-2,2,5,5-tetrafluoro-1-bicyclo[2.2.2]octanyl)imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 1-bromo-3-(4-ethyl-2,2,5,5-tetrafluoro-1-bicyclo[2.2.2]octanyl)imidazo[1,5-a]pyrazin-8-amine (CID 121455838) is 1-bromo-3-(4-ethyl-2,2,5,5-tetrafluoro-1-bicyclo[2.2.2]octanyl)imidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 1-bromo-3-(4-ethyl-2,2,5,5-tetrafluoro-1-bicyclo[2.2.2]octanyl)imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 1-bromo-3-(4-ethyl-2,2,5,5-tetrafluoro-1-bicyclo[2.2.2]octanyl)imidazo[1,5-a]pyrazin-8-amine is CCC12CCC(c3nc(Br)c4c(N)nccn34)(CC1(F)F)C(F)(F)C2.
What is the InChIKey of 1-bromo-3-(4-ethyl-2,2,5,5-tetrafluoro-1-bicyclo[2.2.2]octanyl)imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is RUYXVPMAPJZKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF4N4/c1-2-13-3-4-14(8-15(13,18)19,16(20,21)7-13)12-24-10(17)9-11(22)23-5-6-25(9)12/h5-6H,2-4,7-8H2,1H3,(H2,22,23).
What are the key properties of 1-bromo-3-(4-ethyl-2,2,5,5-tetrafluoro-1-bicyclo[2.2.2]octanyl)imidazo[1,5-a]pyrazin-8-amine?
1-bromo-3-(4-ethyl-2,2,5,5-tetrafluoro-1-bicyclo[2.2.2]octanyl)imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 421.24 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4-ethyl-2,2,5,5-tetrafluoro-1-bicyclo[2.2.2]octanyl)imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 121455838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).