1-bromo-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine

C23H20BrClF3N5O — CID 134600676

IUPAC1-bromo-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine
SMILESCCOc1c(C(C)c2nc(Br)c3c(N)nccn23)cc(Cl)c(C)c1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C23H20BrClF3N5O/c1-4-34-19-14(11(2)22-32-20(24)18-21(29)30-7-8-33(18)22)9-15(25)12(3)17(19)13-5-6-16(31-10-13)23(26,27)28/h5-11H,4H2,1-3H3,(H2,29,30)
InChIKeyKEXJFWVUXIHUOA-UHFFFAOYSA-N
MW554.80 g/mol
LogP6.67
Rot. Bonds5

About 1-bromo-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine

1-bromo-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine (PubChem CID 134600676) has the molecular formula C23H20BrClF3N5O and a molecular weight of 554.80 g/mol. Its IUPAC name is 1-bromo-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name1-bromo-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine
PubChem CID134600676
Molecular FormulaC23H20BrClF3N5O
Molecular Weight554.80 g/mol
Exact Mass553.05
IUPAC Name1-bromo-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine
SMILESCCOc1c(C(C)c2nc(Br)c3c(N)nccn23)cc(Cl)c(C)c1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C23H20BrClF3N5O/c1-4-34-19-14(11(2)22-32-20(24)18-21(29)30-7-8-33(18)22)9-15(25)12(3)17(19)13-5-6-16(31-10-13)23(26,27)28/h5-11H,4H2,1-3H3,(H2,29,30)
InChIKeyKEXJFWVUXIHUOA-UHFFFAOYSA-N
XLogP6.67
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.80
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 1-bromo-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine (CID 134600676) is 1-bromo-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 1-bromo-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 1-bromo-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine is CCOc1c(C(C)c2nc(Br)c3c(N)nccn23)cc(Cl)c(C)c1-c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 1-bromo-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is KEXJFWVUXIHUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClF3N5O/c1-4-34-19-14(11(2)22-32-20(24)18-21(29)30-7-8-33(18)22)9-15(25)12(3)17(19)13-5-6-16(31-10-13)23(26,27)28/h5-11H,4H2,1-3H3,(H2,29,30).
What are the key properties of 1-bromo-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine?
1-bromo-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 554.80 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 134600676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).