3-tert-butyl-6-[4-(imidazol-1-ylmethyl)phenyl]imidazo[1,2-a]pyridine;2,2,2-trifluoroacetic acid

C23H23F3N4O2 — CID 167849762

IUPAC3-tert-butyl-6-[4-(imidazol-1-ylmethyl)phenyl]imidazo[1,2-a]pyridine;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1cnc2ccc(-c3ccc(Cn4ccnc4)cc3)cn12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N4.C2HF3O2/c1-21(2,3)19-12-23-20-9-8-18(14-25(19)20)17-6-4-16(5-7-17)13-24-11-10-22-15-24;3-2(4,5)1(6)7/h4-12,14-15H,13H2,1-3H3;(H,6,7)
InChIKeySDKVNGFXDBYQGR-UHFFFAOYSA-N
MW444.46 g/mol
LogP5.18
Rot. Bonds3

About 3-tert-butyl-6-[4-(imidazol-1-ylmethyl)phenyl]imidazo[1,2-a]pyridine;2,2,2-trifluoroacetic acid

3-tert-butyl-6-[4-(imidazol-1-ylmethyl)phenyl]imidazo[1,2-a]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 167849762) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is 3-tert-butyl-6-[4-(imidazol-1-ylmethyl)phenyl]imidazo[1,2-a]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-tert-butyl-6-[4-(imidazol-1-ylmethyl)phenyl]imidazo[1,2-a]pyridine;2,2,2-trifluoroacetic acid
PubChem CID167849762
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name3-tert-butyl-6-[4-(imidazol-1-ylmethyl)phenyl]imidazo[1,2-a]pyridine;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1cnc2ccc(-c3ccc(Cn4ccnc4)cc3)cn12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N4.C2HF3O2/c1-21(2,3)19-12-23-20-9-8-18(14-25(19)20)17-6-4-16(5-7-17)13-24-11-10-22-15-24;3-2(4,5)1(6)7/h4-12,14-15H,13H2,1-3H3;(H,6,7)
InChIKeySDKVNGFXDBYQGR-UHFFFAOYSA-N
XLogP5.18
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-tert-butyl-6-[4-(imidazol-1-ylmethyl)phenyl]imidazo[1,2-a]pyridine;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-[4-(imidazol-1-ylmethyl)phenyl]benzene-1,2,3-triol
CID 23644764
3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 162331672
N-tert-butyl-4-(imidazol-1-ylmethyl)benzamide
CID 43918479
4-(imidazol-1-ylmethyl)benzoate
CID 42555847
2-[4-(imidazol-1-ylmethyl)phenoxy]acetic acid
CID 12870444
[4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate
CID 137392132
1-[(4-methylphenyl)methyl]imidazole;molecular hydrogen
CID 167543192
sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 173012997
N-(2-tert-butylsulfanylethyl)-4-(imidazol-1-ylmethyl)benzamide
CID 43922772
(E)-3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]prop-2-enoic acid
CID 166452523
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948111
(4-hydroxyphenyl)-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 171357643

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[4-(imidazol-1-ylmethyl)phenyl]imidazo[1,2-a]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-tert-butyl-6-[4-(imidazol-1-ylmethyl)phenyl]imidazo[1,2-a]pyridine;2,2,2-trifluoroacetic acid (CID 167849762) is 3-tert-butyl-6-[4-(imidazol-1-ylmethyl)phenyl]imidazo[1,2-a]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-tert-butyl-6-[4-(imidazol-1-ylmethyl)phenyl]imidazo[1,2-a]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-tert-butyl-6-[4-(imidazol-1-ylmethyl)phenyl]imidazo[1,2-a]pyridine;2,2,2-trifluoroacetic acid is CC(C)(C)c1cnc2ccc(-c3ccc(Cn4ccnc4)cc3)cn12.O=C(O)C(F)(F)F.
What is the InChIKey of 3-tert-butyl-6-[4-(imidazol-1-ylmethyl)phenyl]imidazo[1,2-a]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is SDKVNGFXDBYQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4.C2HF3O2/c1-21(2,3)19-12-23-20-9-8-18(14-25(19)20)17-6-4-16(5-7-17)13-24-11-10-22-15-24;3-2(4,5)1(6)7/h4-12,14-15H,13H2,1-3H3;(H,6,7).
What are the key properties of 3-tert-butyl-6-[4-(imidazol-1-ylmethyl)phenyl]imidazo[1,2-a]pyridine;2,2,2-trifluoroacetic acid?
3-tert-butyl-6-[4-(imidazol-1-ylmethyl)phenyl]imidazo[1,2-a]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 444.46 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-[4-(imidazol-1-ylmethyl)phenyl]imidazo[1,2-a]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167849762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).