5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid

C21H15F4N3O2 — CID 67395094

IUPAC5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2cc(C(F)(F)F)ccc2F)nc1
InChIInChI=1S/C21H15F4N3O2/c22-17-5-4-13(21(23,24)25)8-15(17)19-26-9-14(10-27-19)28-18-6-3-12(11-1-2-11)7-16(18)20(29)30/h3-11,28H,1-2H2,(H,29,30)
InChIKeyFSPTVAAJIWGNKG-UHFFFAOYSA-N
MW417.36 g/mol
LogP5.62
Rot. Bonds5

About 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid

5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid (PubChem CID 67395094) has the molecular formula C21H15F4N3O2 and a molecular weight of 417.36 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid
PubChem CID67395094
Molecular FormulaC21H15F4N3O2
Molecular Weight417.36 g/mol
Exact Mass417.11
IUPAC Name5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2cc(C(F)(F)F)ccc2F)nc1
InChIInChI=1S/C21H15F4N3O2/c22-17-5-4-13(21(23,24)25)8-15(17)19-26-9-14(10-27-19)28-18-6-3-12(11-1-2-11)7-16(18)20(29)30/h3-11,28H,1-2H2,(H,29,30)
InChIKeyFSPTVAAJIWGNKG-UHFFFAOYSA-N
XLogP5.62
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.36
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid?
The IUPAC name of 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid (CID 67395094) is 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid.
What is the SMILES notation for 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid?
The canonical SMILES for 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid is O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2cc(C(F)(F)F)ccc2F)nc1.
What is the InChIKey of 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid?
The InChIKey is FSPTVAAJIWGNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3O2/c22-17-5-4-13(21(23,24)25)8-15(17)19-26-9-14(10-27-19)28-18-6-3-12(11-1-2-11)7-16(18)20(29)30/h3-11,28H,1-2H2,(H,29,30).
What are the key properties of 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid?
5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid has a molecular weight of 417.36 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid is sourced from PubChem (CID 67395094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).