2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

C20H19F3N4O2S2 — CID 59759176

IUPAC2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCC(C)(Sc1nc(CCNc2ncc(-c3cccc(C(F)(F)F)c3)cn2)cs1)C(=O)O
InChIInChI=1S/C20H19F3N4O2S2/c1-19(2,16(28)29)31-18-27-15(11-30-18)6-7-24-17-25-9-13(10-26-17)12-4-3-5-14(8-12)20(21,22)23/h3-5,8-11H,6-7H2,1-2H3,(H,28,29)(H,24,25,26)
InChIKeyNDFMZVKXWTYFJC-UHFFFAOYSA-N
MW468.53 g/mol
LogP5.23
Rot. Bonds8

About 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 59759176) has the molecular formula C20H19F3N4O2S2 and a molecular weight of 468.53 g/mol. Its IUPAC name is 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
PubChem CID59759176
Molecular FormulaC20H19F3N4O2S2
Molecular Weight468.53 g/mol
Exact Mass468.09
IUPAC Name2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCC(C)(Sc1nc(CCNc2ncc(-c3cccc(C(F)(F)F)c3)cn2)cs1)C(=O)O
InChIInChI=1S/C20H19F3N4O2S2/c1-19(2,16(28)29)31-18-27-15(11-30-18)6-7-24-17-25-9-13(10-26-17)12-4-3-5-14(8-12)20(21,22)23/h3-5,8-11H,6-7H2,1-2H3,(H,28,29)(H,24,25,26)
InChIKeyNDFMZVKXWTYFJC-UHFFFAOYSA-N
XLogP5.23
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (CID 59759176) is 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is CC(C)(Sc1nc(CCNc2ncc(-c3cccc(C(F)(F)F)c3)cn2)cs1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is NDFMZVKXWTYFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2S2/c1-19(2,16(28)29)31-18-27-15(11-30-18)6-7-24-17-25-9-13(10-26-17)12-4-3-5-14(8-12)20(21,22)23/h3-5,8-11H,6-7H2,1-2H3,(H,28,29)(H,24,25,26).
What are the key properties of 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 468.53 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 59759176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).