ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate

C31H38F5N7O2S — CID 131996912

IUPACethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C(C)C)s3)c2F)CC1
InChIInChI=1S/C31H38F5N7O2S/c1-4-45-25(44)7-9-41-10-12-42(13-11-41)29-26(33)28(37-18-38-29)40-30-39-27(20-14-21(31(34,35)36)16-22(32)15-20)24(46-30)17-43-8-5-6-23(43)19(2)3/h14-16,18-19,23H,4-13,17H2,1-3H3,(H,37,38,39,40)/t23-/m0/s1
InChIKeyZQUJPJGPYWXIPT-QHCPKHFHSA-N
MW667.75 g/mol
LogP6.34
Rot. Bonds11

About ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate

ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate (PubChem CID 131996912) has the molecular formula C31H38F5N7O2S and a molecular weight of 667.75 g/mol. Its IUPAC name is ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate
PubChem CID131996912
Molecular FormulaC31H38F5N7O2S
Molecular Weight667.75 g/mol
Exact Mass667.27
IUPAC Nameethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C(C)C)s3)c2F)CC1
InChIInChI=1S/C31H38F5N7O2S/c1-4-45-25(44)7-9-41-10-12-42(13-11-41)29-26(33)28(37-18-38-29)40-30-39-27(20-14-21(31(34,35)36)16-22(32)15-20)24(46-30)17-43-8-5-6-23(43)19(2)3/h14-16,18-19,23H,4-13,17H2,1-3H3,(H,37,38,39,40)/t23-/m0/s1
InChIKeyZQUJPJGPYWXIPT-QHCPKHFHSA-N
XLogP6.34
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 ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate (CID 131996912) is ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C(C)C)s3)c2F)CC1.
What is the InChIKey of ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate?
The InChIKey is ZQUJPJGPYWXIPT-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H38F5N7O2S/c1-4-45-25(44)7-9-41-10-12-42(13-11-41)29-26(33)28(37-18-38-29)40-30-39-27(20-14-21(31(34,35)36)16-22(32)15-20)24(46-30)17-43-8-5-6-23(43)19(2)3/h14-16,18-19,23H,4-13,17H2,1-3H3,(H,37,38,39,40)/t23-/m0/s1.
What are the key properties of ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate?
ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate has a molecular weight of 667.75 g/mol, XLogP of 6.34, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 131996912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).