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

C21H15F4N3O3 — CID 25188388

IUPAC5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]benzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2cc(OC(F)(F)F)ccc2F)nc1
InChIInChI=1S/C21H15F4N3O3/c22-17-5-4-14(31-21(23,24)25)8-15(17)19-26-9-13(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)
InChIKeyULOWSSMMXMBFGR-UHFFFAOYSA-N
MW433.36 g/mol
LogP5.50
Rot. Bonds6

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

5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]benzoic acid (PubChem CID 25188388) has the molecular formula C21H15F4N3O3 and a molecular weight of 433.36 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]benzoic acid
PubChem CID25188388
Molecular FormulaC21H15F4N3O3
Molecular Weight433.36 g/mol
Exact Mass433.10
IUPAC Name5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]benzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2cc(OC(F)(F)F)ccc2F)nc1
InChIInChI=1S/C21H15F4N3O3/c22-17-5-4-14(31-21(23,24)25)8-15(17)19-26-9-13(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)
InChIKeyULOWSSMMXMBFGR-UHFFFAOYSA-N
XLogP5.50
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.36
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]benzoic acid?
The IUPAC name of 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]benzoic acid (CID 25188388) is 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]benzoic acid.
What is the SMILES notation for 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]benzoic acid?
The canonical SMILES for 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]benzoic acid is O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2cc(OC(F)(F)F)ccc2F)nc1.
What is the InChIKey of 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]benzoic acid?
The InChIKey is ULOWSSMMXMBFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3O3/c22-17-5-4-14(31-21(23,24)25)8-15(17)19-26-9-13(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-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]benzoic acid?
5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]benzoic acid has a molecular weight of 433.36 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]benzoic acid is sourced from PubChem (CID 25188388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).