3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid

C28H33F4N7O3S — CID 126741289

IUPAC3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
SMILESCC(C)CN(C)Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)CC3)cn2)nc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H33F4N7O3S/c1-17(2)15-37(3)16-22-25(18-10-19(28(30,31)32)12-20(29)11-18)35-27(43-22)36-26(42)21-13-34-23(14-33-21)39-8-6-38(7-9-39)5-4-24(40)41/h10-14,17H,4-9,15-16H2,1-3H3,(H,40,41)(H,35,36,42)
InChIKeyOOIVMKQYRHOBQC-UHFFFAOYSA-N
MW623.68 g/mol
LogP4.69
Rot. Bonds11

About 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid

3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 126741289) has the molecular formula C28H33F4N7O3S and a molecular weight of 623.68 g/mol. Its IUPAC name is 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
PubChem CID126741289
Molecular FormulaC28H33F4N7O3S
Molecular Weight623.68 g/mol
Exact Mass623.23
IUPAC Name3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
SMILESCC(C)CN(C)Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)CC3)cn2)nc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H33F4N7O3S/c1-17(2)15-37(3)16-22-25(18-10-19(28(30,31)32)12-20(29)11-18)35-27(43-22)36-26(42)21-13-34-23(14-33-21)39-8-6-38(7-9-39)5-4-24(40)41/h10-14,17H,4-9,15-16H2,1-3H3,(H,40,41)(H,35,36,42)
InChIKeyOOIVMKQYRHOBQC-UHFFFAOYSA-N
XLogP4.69
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.68
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (CID 126741289) is 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is CC(C)CN(C)Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)CC3)cn2)nc1-c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
The InChIKey is OOIVMKQYRHOBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F4N7O3S/c1-17(2)15-37(3)16-22-25(18-10-19(28(30,31)32)12-20(29)11-18)35-27(43-22)36-26(42)21-13-34-23(14-33-21)39-8-6-38(7-9-39)5-4-24(40)41/h10-14,17H,4-9,15-16H2,1-3H3,(H,40,41)(H,35,36,42).
What are the key properties of 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 623.68 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 126741289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).