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

C19H17F3N4O2S2 — CID 59759395

IUPAC2-methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCC(C)(Sc1nc(CNc2ncc(-c3cccc(C(F)(F)F)c3)cn2)cs1)C(=O)O
InChIInChI=1S/C19H17F3N4O2S2/c1-18(2,15(27)28)30-17-26-14(10-29-17)9-25-16-23-7-12(8-24-16)11-4-3-5-13(6-11)19(20,21)22/h3-8,10H,9H2,1-2H3,(H,27,28)(H,23,24,25)
InChIKeyKBWLNJRDDYJCBL-UHFFFAOYSA-N
MW454.50 g/mol
LogP5.19
Rot. Bonds7

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

2-methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 59759395) has the molecular formula C19H17F3N4O2S2 and a molecular weight of 454.50 g/mol. Its IUPAC name is 2-methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
PubChem CID59759395
Molecular FormulaC19H17F3N4O2S2
Molecular Weight454.50 g/mol
Exact Mass454.07
IUPAC Name2-methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCC(C)(Sc1nc(CNc2ncc(-c3cccc(C(F)(F)F)c3)cn2)cs1)C(=O)O
InChIInChI=1S/C19H17F3N4O2S2/c1-18(2,15(27)28)30-17-26-14(10-29-17)9-25-16-23-7-12(8-24-16)11-4-3-5-13(6-11)19(20,21)22/h3-8,10H,9H2,1-2H3,(H,27,28)(H,23,24,25)
InChIKeyKBWLNJRDDYJCBL-UHFFFAOYSA-N
XLogP5.19
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 55.19
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-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (CID 59759395) is 2-methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is CC(C)(Sc1nc(CNc2ncc(-c3cccc(C(F)(F)F)c3)cn2)cs1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is KBWLNJRDDYJCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2S2/c1-18(2,15(27)28)30-17-26-14(10-29-17)9-25-16-23-7-12(8-24-16)11-4-3-5-13(6-11)19(20,21)22/h3-8,10H,9H2,1-2H3,(H,27,28)(H,23,24,25).
What are the key properties of 2-methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
2-methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 454.50 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 59759395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).