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

C29H25ClF3N5O2 — CID 134600572

IUPAC3-[8-amino-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]phenol
SMILESCCOc1c(C(C)c2nc(-c3cccc(O)c3)c3c(N)nccn23)cc(Cl)c(C)c1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C29H25ClF3N5O2/c1-4-40-26-20(13-21(30)16(3)23(26)18-8-9-22(36-14-18)29(31,32)33)15(2)28-37-24(17-6-5-7-19(39)12-17)25-27(34)35-10-11-38(25)28/h5-15,39H,4H2,1-3H3,(H2,34,35)
InChIKeyUHQINBKGFOZOJX-UHFFFAOYSA-N
MW568.00 g/mol
LogP7.28
Rot. Bonds6

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

3-[8-amino-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]phenol (PubChem CID 134600572) has the molecular formula C29H25ClF3N5O2 and a molecular weight of 568.00 g/mol. Its IUPAC name is 3-[8-amino-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]phenol.

Molecular Properties

Compound Name3-[8-amino-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]phenol
PubChem CID134600572
Molecular FormulaC29H25ClF3N5O2
Molecular Weight568.00 g/mol
Exact Mass567.16
IUPAC Name3-[8-amino-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]phenol
SMILESCCOc1c(C(C)c2nc(-c3cccc(O)c3)c3c(N)nccn23)cc(Cl)c(C)c1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C29H25ClF3N5O2/c1-4-40-26-20(13-21(30)16(3)23(26)18-8-9-22(36-14-18)29(31,32)33)15(2)28-37-24(17-6-5-7-19(39)12-17)25-27(34)35-10-11-38(25)28/h5-15,39H,4H2,1-3H3,(H2,34,35)
InChIKeyUHQINBKGFOZOJX-UHFFFAOYSA-N
XLogP7.28
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.00
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[8-amino-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]phenol?
The IUPAC name of 3-[8-amino-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]phenol (CID 134600572) is 3-[8-amino-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]phenol.
What is the SMILES notation for 3-[8-amino-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]phenol?
The canonical SMILES for 3-[8-amino-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]phenol is CCOc1c(C(C)c2nc(-c3cccc(O)c3)c3c(N)nccn23)cc(Cl)c(C)c1-c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 3-[8-amino-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]phenol?
The InChIKey is UHQINBKGFOZOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3N5O2/c1-4-40-26-20(13-21(30)16(3)23(26)18-8-9-22(36-14-18)29(31,32)33)15(2)28-37-24(17-6-5-7-19(39)12-17)25-27(34)35-10-11-38(25)28/h5-15,39H,4H2,1-3H3,(H2,34,35).
What are the key properties of 3-[8-amino-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]phenol?
3-[8-amino-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]phenol has a molecular weight of 568.00 g/mol, XLogP of 7.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-amino-3-[1-[5-chloro-2-ethoxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]phenol is sourced from PubChem (CID 134600572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).