ethyl 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoate

C31H39F4N7O3S — CID 138639649

IUPACethyl 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2cnc(C(=O)NC3NC(c4cc(F)cc(C(F)(F)F)c4)=C(CN4CCCC4C)S3)cn2)C(C)C1
InChIInChI=1S/C31H39F4N7O3S/c1-4-45-27(43)7-9-40-10-11-42(20(3)17-40)26-16-36-24(15-37-26)29(44)39-30-38-28(25(46-30)18-41-8-5-6-19(41)2)21-12-22(31(33,34)35)14-23(32)13-21/h12-16,19-20,30,38H,4-11,17-18H2,1-3H3,(H,39,44)
InChIKeyOYXZONNGRODFIL-UHFFFAOYSA-N
MW665.76 g/mol
LogP4.30
Rot. Bonds10

About ethyl 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoate

ethyl 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoate (PubChem CID 138639649) has the molecular formula C31H39F4N7O3S and a molecular weight of 665.76 g/mol. Its IUPAC name is ethyl 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoate
PubChem CID138639649
Molecular FormulaC31H39F4N7O3S
Molecular Weight665.76 g/mol
Exact Mass665.28
IUPAC Nameethyl 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2cnc(C(=O)NC3NC(c4cc(F)cc(C(F)(F)F)c4)=C(CN4CCCC4C)S3)cn2)C(C)C1
InChIInChI=1S/C31H39F4N7O3S/c1-4-45-27(43)7-9-40-10-11-42(20(3)17-40)26-16-36-24(15-37-26)29(44)39-30-38-28(25(46-30)18-41-8-5-6-19(41)2)21-12-22(31(33,34)35)14-23(32)13-21/h12-16,19-20,30,38H,4-11,17-18H2,1-3H3,(H,39,44)
InChIKeyOYXZONNGRODFIL-UHFFFAOYSA-N
XLogP4.30
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.76
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoate (CID 138639649) is ethyl 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2cnc(C(=O)NC3NC(c4cc(F)cc(C(F)(F)F)c4)=C(CN4CCCC4C)S3)cn2)C(C)C1.
What is the InChIKey of ethyl 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoate?
The InChIKey is OYXZONNGRODFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F4N7O3S/c1-4-45-27(43)7-9-40-10-11-42(20(3)17-40)26-16-36-24(15-37-26)29(44)39-30-38-28(25(46-30)18-41-8-5-6-19(41)2)21-12-22(31(33,34)35)14-23(32)13-21/h12-16,19-20,30,38H,4-11,17-18H2,1-3H3,(H,39,44).
What are the key properties of ethyl 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoate?
ethyl 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoate has a molecular weight of 665.76 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoate is sourced from PubChem (CID 138639649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).