[1-(1-bromo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-2-yl] 2,2,2-trifluoroacetate

C25H27BrF3N3O4 — CID 140548998

IUPAC[1-(1-bromo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(c1nc(Br)c2n1CCCC2)N1C(OC(=O)C(F)(F)F)CC(O)(c2ccccc2)C2CCCCC21
InChIInChI=1S/C25H27BrF3N3O4/c26-20-18-12-6-7-13-31(18)21(30-20)22(33)32-17-11-5-4-10-16(17)24(35,15-8-2-1-3-9-15)14-19(32)36-23(34)25(27,28)29/h1-3,8-9,16-17,19,35H,4-7,10-14H2
InChIKeyLEYKZVHCXSDQJV-UHFFFAOYSA-N
MW570.41 g/mol
LogP4.71
Rot. Bonds3

About [1-(1-bromo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-2-yl] 2,2,2-trifluoroacetate

[1-(1-bromo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 140548998) has the molecular formula C25H27BrF3N3O4 and a molecular weight of 570.41 g/mol. Its IUPAC name is [1-(1-bromo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(1-bromo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-2-yl] 2,2,2-trifluoroacetate
PubChem CID140548998
Molecular FormulaC25H27BrF3N3O4
Molecular Weight570.41 g/mol
Exact Mass569.11
IUPAC Name[1-(1-bromo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(c1nc(Br)c2n1CCCC2)N1C(OC(=O)C(F)(F)F)CC(O)(c2ccccc2)C2CCCCC21
InChIInChI=1S/C25H27BrF3N3O4/c26-20-18-12-6-7-13-31(18)21(30-20)22(33)32-17-11-5-4-10-16(17)24(35,15-8-2-1-3-9-15)14-19(32)36-23(34)25(27,28)29/h1-3,8-9,16-17,19,35H,4-7,10-14H2
InChIKeyLEYKZVHCXSDQJV-UHFFFAOYSA-N
XLogP4.71
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.41
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(1-bromo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-2-yl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(1-bromo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(1-bromo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-2-yl] 2,2,2-trifluoroacetate (CID 140548998) is [1-(1-bromo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(1-bromo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(1-bromo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-2-yl] 2,2,2-trifluoroacetate is O=C(c1nc(Br)c2n1CCCC2)N1C(OC(=O)C(F)(F)F)CC(O)(c2ccccc2)C2CCCCC21.
What is the InChIKey of [1-(1-bromo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is LEYKZVHCXSDQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrF3N3O4/c26-20-18-12-6-7-13-31(18)21(30-20)22(33)32-17-11-5-4-10-16(17)24(35,15-8-2-1-3-9-15)14-19(32)36-23(34)25(27,28)29/h1-3,8-9,16-17,19,35H,4-7,10-14H2.
What are the key properties of [1-(1-bromo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-2-yl] 2,2,2-trifluoroacetate?
[1-(1-bromo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 570.41 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-bromo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140548998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).