4-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid

C19H13F5N4O4 — CID 10253525

IUPAC4-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C17H12F2N4O2.C2HF3O2/c18-11-3-7-12(8-4-11)21-15-14(19)9-20-17(23-15)22-13-5-1-10(2-6-13)16(24)25;3-2(4,5)1(6)7/h1-9H,(H,24,25)(H2,20,21,22,23);(H,6,7)
InChIKeyVWRWKWSWINBVIY-UHFFFAOYSA-N
MW456.33 g/mol
LogP4.57
Rot. Bonds5

About 4-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid

4-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 10253525) has the molecular formula C19H13F5N4O4 and a molecular weight of 456.33 g/mol. Its IUPAC name is 4-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID10253525
Molecular FormulaC19H13F5N4O4
Molecular Weight456.33 g/mol
Exact Mass456.09
IUPAC Name4-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C17H12F2N4O2.C2HF3O2/c18-11-3-7-12(8-4-11)21-15-14(19)9-20-17(23-15)22-13-5-1-10(2-6-13)16(24)25;3-2(4,5)1(6)7/h1-9H,(H,24,25)(H2,20,21,22,23);(H,6,7)
InChIKeyVWRWKWSWINBVIY-UHFFFAOYSA-N
XLogP4.57
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 10253525) is 4-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 4-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VWRWKWSWINBVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4O2.C2HF3O2/c18-11-3-7-12(8-4-11)21-15-14(19)9-20-17(23-15)22-13-5-1-10(2-6-13)16(24)25;3-2(4,5)1(6)7/h1-9H,(H,24,25)(H2,20,21,22,23);(H,6,7).
What are the key properties of 4-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
4-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 456.33 g/mol, XLogP of 4.57, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10253525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).