ethyl 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate

C32H40ClF4N7O3S — CID 131996906

IUPACethyl 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4ccc(Cl)c(C(F)(F)F)c4)c(CN4CCCC[C@H]4C)s3)c2F)C[C@H]1COC
InChIInChI=1S/C32H40ClF4N7O3S/c1-4-47-26(45)10-12-42-13-14-44(16-22(42)18-46-3)30-27(34)29(38-19-39-30)41-31-40-28(21-8-9-24(33)23(15-21)32(35,36)37)25(48-31)17-43-11-6-5-7-20(43)2/h8-9,15,19-20,22H,4-7,10-14,16-18H2,1-3H3,(H,38,39,40,41)/t20-,22+/m1/s1
InChIKeyXDRANLSLJBCDGR-IRLDBZIGSA-N
MW714.23 g/mol
LogP6.62
Rot. Bonds12

About ethyl 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate

ethyl 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate (PubChem CID 131996906) has the molecular formula C32H40ClF4N7O3S and a molecular weight of 714.23 g/mol. Its IUPAC name is ethyl 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate
PubChem CID131996906
Molecular FormulaC32H40ClF4N7O3S
Molecular Weight714.23 g/mol
Exact Mass713.25
IUPAC Nameethyl 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4ccc(Cl)c(C(F)(F)F)c4)c(CN4CCCC[C@H]4C)s3)c2F)C[C@H]1COC
InChIInChI=1S/C32H40ClF4N7O3S/c1-4-47-26(45)10-12-42-13-14-44(16-22(42)18-46-3)30-27(34)29(38-19-39-30)41-31-40-28(21-8-9-24(33)23(15-21)32(35,36)37)25(48-31)17-43-11-6-5-7-20(43)2/h8-9,15,19-20,22H,4-7,10-14,16-18H2,1-3H3,(H,38,39,40,41)/t20-,22+/m1/s1
InChIKeyXDRANLSLJBCDGR-IRLDBZIGSA-N
XLogP6.62
TPSA95.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.23
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate?
The IUPAC name of ethyl 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate (CID 131996906) is ethyl 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4ccc(Cl)c(C(F)(F)F)c4)c(CN4CCCC[C@H]4C)s3)c2F)C[C@H]1COC.
What is the InChIKey of ethyl 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate?
The InChIKey is XDRANLSLJBCDGR-IRLDBZIGSA-N. The full InChI is InChI=1S/C32H40ClF4N7O3S/c1-4-47-26(45)10-12-42-13-14-44(16-22(42)18-46-3)30-27(34)29(38-19-39-30)41-31-40-28(21-8-9-24(33)23(15-21)32(35,36)37)25(48-31)17-43-11-6-5-7-20(43)2/h8-9,15,19-20,22H,4-7,10-14,16-18H2,1-3H3,(H,38,39,40,41)/t20-,22+/m1/s1.
What are the key properties of ethyl 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate?
ethyl 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate has a molecular weight of 714.23 g/mol, XLogP of 6.62, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 131996906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).