ethyl 3-[4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate

C31H38F5N7O2S — CID 118909523

IUPACethyl 3-[4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2nc(C)nc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4CC)s3)c2F)CC1
InChIInChI=1S/C31H38F5N7O2S/c1-4-23-7-6-9-43(23)18-24-27(20-15-21(31(34,35)36)17-22(32)16-20)39-30(46-24)40-28-26(33)29(38-19(3)37-28)42-13-11-41(12-14-42)10-8-25(44)45-5-2/h15-17,23H,4-14,18H2,1-3H3,(H,37,38,39,40)/t23-/m1/s1
InChIKeyFNXHSMDGQJERSM-HSZRJFAPSA-N
MW667.75 g/mol
LogP6.40
Rot. Bonds11

About ethyl 3-[4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate

ethyl 3-[4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate (PubChem CID 118909523) has the molecular formula C31H38F5N7O2S and a molecular weight of 667.75 g/mol. Its IUPAC name is ethyl 3-[4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate
PubChem CID118909523
Molecular FormulaC31H38F5N7O2S
Molecular Weight667.75 g/mol
Exact Mass667.27
IUPAC Nameethyl 3-[4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2nc(C)nc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4CC)s3)c2F)CC1
InChIInChI=1S/C31H38F5N7O2S/c1-4-23-7-6-9-43(23)18-24-27(20-15-21(31(34,35)36)17-22(32)16-20)39-30(46-24)40-28-26(33)29(38-19(3)37-28)42-13-11-41(12-14-42)10-8-25(44)45-5-2/h15-17,23H,4-14,18H2,1-3H3,(H,37,38,39,40)/t23-/m1/s1
InChIKeyFNXHSMDGQJERSM-HSZRJFAPSA-N
XLogP6.40
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.75
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate (CID 118909523) is ethyl 3-[4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2nc(C)nc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4CC)s3)c2F)CC1.
What is the InChIKey of ethyl 3-[4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate?
The InChIKey is FNXHSMDGQJERSM-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H38F5N7O2S/c1-4-23-7-6-9-43(23)18-24-27(20-15-21(31(34,35)36)17-22(32)16-20)39-30(46-24)40-28-26(33)29(38-19(3)37-28)42-13-11-41(12-14-42)10-8-25(44)45-5-2/h15-17,23H,4-14,18H2,1-3H3,(H,37,38,39,40)/t23-/m1/s1.
What are the key properties of ethyl 3-[4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate?
ethyl 3-[4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate has a molecular weight of 667.75 g/mol, XLogP of 6.40, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 118909523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).