4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoic acid

C20H17F4N5O3 — CID 134947217

IUPAC4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc(F)c(-c3cnc(C(F)(F)F)n3C3CCOCC3)n2)cc1
InChIInChI=1S/C20H17F4N5O3/c21-14-9-26-19(27-12-3-1-11(2-4-12)17(30)31)28-16(14)15-10-25-18(20(22,23)24)29(15)13-5-7-32-8-6-13/h1-4,9-10,13H,5-8H2,(H,30,31)(H,26,27,28)
InChIKeyHHKAHUGZONYQCF-UHFFFAOYSA-N
MW451.38 g/mol
LogP4.29
Rot. Bonds5

About 4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoic acid

4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoic acid (PubChem CID 134947217) has the molecular formula C20H17F4N5O3 and a molecular weight of 451.38 g/mol. Its IUPAC name is 4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoic acid
PubChem CID134947217
Molecular FormulaC20H17F4N5O3
Molecular Weight451.38 g/mol
Exact Mass451.13
IUPAC Name4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc(F)c(-c3cnc(C(F)(F)F)n3C3CCOCC3)n2)cc1
InChIInChI=1S/C20H17F4N5O3/c21-14-9-26-19(27-12-3-1-11(2-4-12)17(30)31)28-16(14)15-10-25-18(20(22,23)24)29(15)13-5-7-32-8-6-13/h1-4,9-10,13H,5-8H2,(H,30,31)(H,26,27,28)
InChIKeyHHKAHUGZONYQCF-UHFFFAOYSA-N
XLogP4.29
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoic acid (CID 134947217) is 4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2ncc(F)c(-c3cnc(C(F)(F)F)n3C3CCOCC3)n2)cc1.
What is the InChIKey of 4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is HHKAHUGZONYQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N5O3/c21-14-9-26-19(27-12-3-1-11(2-4-12)17(30)31)28-16(14)15-10-25-18(20(22,23)24)29(15)13-5-7-32-8-6-13/h1-4,9-10,13H,5-8H2,(H,30,31)(H,26,27,28).
What are the key properties of 4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoic acid?
4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 451.38 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 134947217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).