3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid

C28H33F4N7O3S — CID 118909357

IUPAC3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid
SMILESCOC1CCN(c2sc(Nc3cc(N4CCN(CCC(=O)O)CC4)nc(C)n3)nc2-c2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H33F4N7O3S/c1-17-33-22(16-23(34-17)38-11-9-37(10-12-38)6-5-24(40)41)35-27-36-25(18-13-19(28(30,31)32)15-20(29)14-18)26(43-27)39-7-3-21(42-2)4-8-39/h13-16,21H,3-12H2,1-2H3,(H,40,41)(H,33,34,35,36)
InChIKeyOPTUZPDUIHHEBS-UHFFFAOYSA-N
MW623.68 g/mol
LogP5.02
Rot. Bonds9

About 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid

3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid (PubChem CID 118909357) has the molecular formula C28H33F4N7O3S and a molecular weight of 623.68 g/mol. Its IUPAC name is 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid
PubChem CID118909357
Molecular FormulaC28H33F4N7O3S
Molecular Weight623.68 g/mol
Exact Mass623.23
IUPAC Name3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid
SMILESCOC1CCN(c2sc(Nc3cc(N4CCN(CCC(=O)O)CC4)nc(C)n3)nc2-c2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H33F4N7O3S/c1-17-33-22(16-23(34-17)38-11-9-37(10-12-38)6-5-24(40)41)35-27-36-25(18-13-19(28(30,31)32)15-20(29)14-18)26(43-27)39-7-3-21(42-2)4-8-39/h13-16,21H,3-12H2,1-2H3,(H,40,41)(H,33,34,35,36)
InChIKeyOPTUZPDUIHHEBS-UHFFFAOYSA-N
XLogP5.02
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.68
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid (CID 118909357) is 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid is COC1CCN(c2sc(Nc3cc(N4CCN(CCC(=O)O)CC4)nc(C)n3)nc2-c2cc(F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The InChIKey is OPTUZPDUIHHEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F4N7O3S/c1-17-33-22(16-23(34-17)38-11-9-37(10-12-38)6-5-24(40)41)35-27-36-25(18-13-19(28(30,31)32)15-20(29)14-18)26(43-27)39-7-3-21(42-2)4-8-39/h13-16,21H,3-12H2,1-2H3,(H,40,41)(H,33,34,35,36).
What are the key properties of 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid?
3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid has a molecular weight of 623.68 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 118909357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).