3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid;dihydrochloride

C28H35Cl2F4N7O3S — CID 126741269

IUPAC3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid;dihydrochloride
SMILESCCN(CC)Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)[C@H](C)C3)cn2)nc1-c1cc(F)cc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C28H33F4N7O3S.2ClH/c1-4-37(5-2)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)39-9-8-38(17(3)15-39)7-6-24(40)41;;/h10-14,17H,4-9,15-16H2,1-3H3,(H,40,41)(H,35,36,42);2*1H/t17-;;/m1../s1
InChIKeyDZVVKTNWLXZPHB-ZEECNFPPSA-N
MW696.60 g/mol
LogP5.68
Rot. Bonds11

About 3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid;dihydrochloride

3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid;dihydrochloride (PubChem CID 126741269) has the molecular formula C28H35Cl2F4N7O3S and a molecular weight of 696.60 g/mol. Its IUPAC name is 3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid;dihydrochloride
PubChem CID126741269
Molecular FormulaC28H35Cl2F4N7O3S
Molecular Weight696.60 g/mol
Exact Mass695.18
IUPAC Name3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid;dihydrochloride
SMILESCCN(CC)Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)[C@H](C)C3)cn2)nc1-c1cc(F)cc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C28H33F4N7O3S.2ClH/c1-4-37(5-2)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)39-9-8-38(17(3)15-39)7-6-24(40)41;;/h10-14,17H,4-9,15-16H2,1-3H3,(H,40,41)(H,35,36,42);2*1H/t17-;;/m1../s1
InChIKeyDZVVKTNWLXZPHB-ZEECNFPPSA-N
XLogP5.68
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.60
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid;dihydrochloride?
The IUPAC name of 3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid;dihydrochloride (CID 126741269) is 3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid;dihydrochloride.
What is the SMILES notation for 3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid;dihydrochloride?
The canonical SMILES for 3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid;dihydrochloride is CCN(CC)Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)[C@H](C)C3)cn2)nc1-c1cc(F)cc(C(F)(F)F)c1.Cl.Cl.
What is the InChIKey of 3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid;dihydrochloride?
The InChIKey is DZVVKTNWLXZPHB-ZEECNFPPSA-N. The full InChI is InChI=1S/C28H33F4N7O3S.2ClH/c1-4-37(5-2)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)39-9-8-38(17(3)15-39)7-6-24(40)41;;/h10-14,17H,4-9,15-16H2,1-3H3,(H,40,41)(H,35,36,42);2*1H/t17-;;/m1../s1.
What are the key properties of 3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid;dihydrochloride?
3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid;dihydrochloride has a molecular weight of 696.60 g/mol, XLogP of 5.68, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid;dihydrochloride is sourced from PubChem (CID 126741269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).