2-[4-[[2-fluoroethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid

C24H23F4N3O2S — CID 59826599

IUPAC2-[4-[[2-fluoroethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1ccc(CN(CCF)c2cc(-c3cccc(C(F)(F)F)c3)ncn2)cc1)C(=O)O
InChIInChI=1S/C24H23F4N3O2S/c1-23(2,22(32)33)34-19-8-6-16(7-9-19)14-31(11-10-25)21-13-20(29-15-30-21)17-4-3-5-18(12-17)24(26,27)28/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,32,33)
InChIKeyVVSSYMGHIVNZOR-UHFFFAOYSA-N
MW493.53 g/mol
LogP6.09
Rot. Bonds9

About 2-[4-[[2-fluoroethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[[2-fluoroethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59826599) has the molecular formula C24H23F4N3O2S and a molecular weight of 493.53 g/mol. Its IUPAC name is 2-[4-[[2-fluoroethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[2-fluoroethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID59826599
Molecular FormulaC24H23F4N3O2S
Molecular Weight493.53 g/mol
Exact Mass493.14
IUPAC Name2-[4-[[2-fluoroethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1ccc(CN(CCF)c2cc(-c3cccc(C(F)(F)F)c3)ncn2)cc1)C(=O)O
InChIInChI=1S/C24H23F4N3O2S/c1-23(2,22(32)33)34-19-8-6-16(7-9-19)14-31(11-10-25)21-13-20(29-15-30-21)17-4-3-5-18(12-17)24(26,27)28/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,32,33)
InChIKeyVVSSYMGHIVNZOR-UHFFFAOYSA-N
XLogP6.09
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-fluoroethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[2-fluoroethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59826599) is 2-[4-[[2-fluoroethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[2-fluoroethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[2-fluoroethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid is CC(C)(Sc1ccc(CN(CCF)c2cc(-c3cccc(C(F)(F)F)c3)ncn2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[[2-fluoroethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is VVSSYMGHIVNZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N3O2S/c1-23(2,22(32)33)34-19-8-6-16(7-9-19)14-31(11-10-25)21-13-20(29-15-30-21)17-4-3-5-18(12-17)24(26,27)28/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-[[2-fluoroethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[[2-fluoroethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 493.53 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-fluoroethyl-[6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59826599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).