4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]benzoic acid

C20H14F3N5O2 — CID 59176843

IUPAC4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]benzoic acid
SMILESO=C(O)c1ccc(N(CC(F)(F)F)c2nccc(-c3cnc4ccccn34)n2)cc1
InChIInChI=1S/C20H14F3N5O2/c21-20(22,23)12-28(14-6-4-13(5-7-14)18(29)30)19-24-9-8-15(26-19)16-11-25-17-3-1-2-10-27(16)17/h1-11H,12H2,(H,29,30)
InChIKeyUTTZDQSJJYOCOR-UHFFFAOYSA-N
MW413.36 g/mol
LogP4.19
Rot. Bonds5

About 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]benzoic acid

4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]benzoic acid (PubChem CID 59176843) has the molecular formula C20H14F3N5O2 and a molecular weight of 413.36 g/mol. Its IUPAC name is 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]benzoic acid
PubChem CID59176843
Molecular FormulaC20H14F3N5O2
Molecular Weight413.36 g/mol
Exact Mass413.11
IUPAC Name4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]benzoic acid
SMILESO=C(O)c1ccc(N(CC(F)(F)F)c2nccc(-c3cnc4ccccn34)n2)cc1
InChIInChI=1S/C20H14F3N5O2/c21-20(22,23)12-28(14-6-4-13(5-7-14)18(29)30)19-24-9-8-15(26-19)16-11-25-17-3-1-2-10-27(16)17/h1-11H,12H2,(H,29,30)
InChIKeyUTTZDQSJJYOCOR-UHFFFAOYSA-N
XLogP4.19
TPSA83.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]benzoic acid?
The IUPAC name of 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]benzoic acid (CID 59176843) is 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]benzoic acid.
What is the SMILES notation for 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]benzoic acid?
The canonical SMILES for 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]benzoic acid is O=C(O)c1ccc(N(CC(F)(F)F)c2nccc(-c3cnc4ccccn34)n2)cc1.
What is the InChIKey of 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]benzoic acid?
The InChIKey is UTTZDQSJJYOCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O2/c21-20(22,23)12-28(14-6-4-13(5-7-14)18(29)30)19-24-9-8-15(26-19)16-11-25-17-3-1-2-10-27(16)17/h1-11H,12H2,(H,29,30).
What are the key properties of 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]benzoic acid?
4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]benzoic acid has a molecular weight of 413.36 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]benzoic acid is sourced from PubChem (CID 59176843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).