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

C23H18BrCl2F3N4O — CID 134600587

IUPAC1-bromo-8-chloro-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazine
SMILESCCOc1c(C(C)c2nc(Br)c3c(Cl)nccn23)cc(Cl)c(C)c1-c1cncc(C(F)(F)F)c1
InChIInChI=1S/C23H18BrCl2F3N4O/c1-4-34-19-15(11(2)22-32-20(24)18-21(26)31-5-6-33(18)22)8-16(25)12(3)17(19)13-7-14(10-30-9-13)23(27,28)29/h5-11H,4H2,1-3H3
InChIKeyFCMGAQPACSNLNT-UHFFFAOYSA-N
MW574.23 g/mol
LogP7.74
Rot. Bonds5

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

1-bromo-8-chloro-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazine (PubChem CID 134600587) has the molecular formula C23H18BrCl2F3N4O and a molecular weight of 574.23 g/mol. Its IUPAC name is 1-bromo-8-chloro-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazine.

Molecular Properties

Compound Name1-bromo-8-chloro-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazine
PubChem CID134600587
Molecular FormulaC23H18BrCl2F3N4O
Molecular Weight574.23 g/mol
Exact Mass572.00
IUPAC Name1-bromo-8-chloro-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazine
SMILESCCOc1c(C(C)c2nc(Br)c3c(Cl)nccn23)cc(Cl)c(C)c1-c1cncc(C(F)(F)F)c1
InChIInChI=1S/C23H18BrCl2F3N4O/c1-4-34-19-15(11(2)22-32-20(24)18-21(26)31-5-6-33(18)22)8-16(25)12(3)17(19)13-7-14(10-30-9-13)23(27,28)29/h5-11H,4H2,1-3H3
InChIKeyFCMGAQPACSNLNT-UHFFFAOYSA-N
XLogP7.74
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.23
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-8-chloro-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazine?
The IUPAC name of 1-bromo-8-chloro-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazine (CID 134600587) is 1-bromo-8-chloro-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazine.
What is the SMILES notation for 1-bromo-8-chloro-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazine?
The canonical SMILES for 1-bromo-8-chloro-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazine is CCOc1c(C(C)c2nc(Br)c3c(Cl)nccn23)cc(Cl)c(C)c1-c1cncc(C(F)(F)F)c1.
What is the InChIKey of 1-bromo-8-chloro-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazine?
The InChIKey is FCMGAQPACSNLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrCl2F3N4O/c1-4-34-19-15(11(2)22-32-20(24)18-21(26)31-5-6-33(18)22)8-16(25)12(3)17(19)13-7-14(10-30-9-13)23(27,28)29/h5-11H,4H2,1-3H3.
What are the key properties of 1-bromo-8-chloro-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazine?
1-bromo-8-chloro-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazine has a molecular weight of 574.23 g/mol, XLogP of 7.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-8-chloro-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazine is sourced from PubChem (CID 134600587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).