2-[2-fluoro-5-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid

C24H23F4N3O4 — CID 11684638

IUPAC2-[2-fluoro-5-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid
SMILESCOc1nc(NCCc2ccc(OC(F)(F)F)cc2)cc(-c2ccc(F)c(C(C)(C)C(=O)O)c2)n1
InChIInChI=1S/C24H23F4N3O4/c1-23(2,21(32)33)17-12-15(6-9-18(17)25)19-13-20(31-22(30-19)34-3)29-11-10-14-4-7-16(8-5-14)35-24(26,27)28/h4-9,12-13H,10-11H2,1-3H3,(H,32,33)(H,29,30,31)
InChIKeyRKEVYFRTIOZLFU-UHFFFAOYSA-N
MW493.46 g/mol
LogP5.21
Rot. Bonds9

About 2-[2-fluoro-5-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid

2-[2-fluoro-5-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid (PubChem CID 11684638) has the molecular formula C24H23F4N3O4 and a molecular weight of 493.46 g/mol. Its IUPAC name is 2-[2-fluoro-5-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-fluoro-5-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid
PubChem CID11684638
Molecular FormulaC24H23F4N3O4
Molecular Weight493.46 g/mol
Exact Mass493.16
IUPAC Name2-[2-fluoro-5-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid
SMILESCOc1nc(NCCc2ccc(OC(F)(F)F)cc2)cc(-c2ccc(F)c(C(C)(C)C(=O)O)c2)n1
InChIInChI=1S/C24H23F4N3O4/c1-23(2,21(32)33)17-12-15(6-9-18(17)25)19-13-20(31-22(30-19)34-3)29-11-10-14-4-7-16(8-5-14)35-24(26,27)28/h4-9,12-13H,10-11H2,1-3H3,(H,32,33)(H,29,30,31)
InChIKeyRKEVYFRTIOZLFU-UHFFFAOYSA-N
XLogP5.21
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.46
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-fluoro-5-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid (CID 11684638) is 2-[2-fluoro-5-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-fluoro-5-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-fluoro-5-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid is COc1nc(NCCc2ccc(OC(F)(F)F)cc2)cc(-c2ccc(F)c(C(C)(C)C(=O)O)c2)n1.
What is the InChIKey of 2-[2-fluoro-5-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is RKEVYFRTIOZLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N3O4/c1-23(2,21(32)33)17-12-15(6-9-18(17)25)19-13-20(31-22(30-19)34-3)29-11-10-14-4-7-16(8-5-14)35-24(26,27)28/h4-9,12-13H,10-11H2,1-3H3,(H,32,33)(H,29,30,31).
What are the key properties of 2-[2-fluoro-5-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid?
2-[2-fluoro-5-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 493.46 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 11684638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).