ethyl 5-[[4-[3-cyano-4-[(3S,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-4-carboxylate

C26H28FN7O5S — CID 118979528

IUPACethyl 5-[[4-[3-cyano-4-[(3S,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1Nc1ncnc(-c2ccc(O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3F)c(C#N)c2)n1
InChIInChI=1S/C26H28FN7O5S/c1-5-37-23(35)20-22(40-14-31-20)33-24-30-13-29-21(32-24)15-6-7-18(16(10-15)11-28)38-19-8-9-34(12-17(19)27)25(36)39-26(2,3)4/h6-7,10,13-14,17,19H,5,8-9,12H2,1-4H3,(H,29,30,32,33)/t17-,19-/m0/s1
InChIKeyQZHQGSGFLXBEIJ-HKUYNNGSSA-N
MW569.62 g/mol
LogP4.51
Rot. Bonds7

About ethyl 5-[[4-[3-cyano-4-[(3S,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-4-carboxylate

ethyl 5-[[4-[3-cyano-4-[(3S,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 118979528) has the molecular formula C26H28FN7O5S and a molecular weight of 569.62 g/mol. Its IUPAC name is ethyl 5-[[4-[3-cyano-4-[(3S,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-[3-cyano-4-[(3S,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-4-carboxylate
PubChem CID118979528
Molecular FormulaC26H28FN7O5S
Molecular Weight569.62 g/mol
Exact Mass569.19
IUPAC Nameethyl 5-[[4-[3-cyano-4-[(3S,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1Nc1ncnc(-c2ccc(O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3F)c(C#N)c2)n1
InChIInChI=1S/C26H28FN7O5S/c1-5-37-23(35)20-22(40-14-31-20)33-24-30-13-29-21(32-24)15-6-7-18(16(10-15)11-28)38-19-8-9-34(12-17(19)27)25(36)39-26(2,3)4/h6-7,10,13-14,17,19H,5,8-9,12H2,1-4H3,(H,29,30,32,33)/t17-,19-/m0/s1
InChIKeyQZHQGSGFLXBEIJ-HKUYNNGSSA-N
XLogP4.51
TPSA152.45 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethyl 5-[[4-[3-cyano-4-[(3S,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-[3-cyano-4-[(3S,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-[[4-[3-cyano-4-[(3S,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-4-carboxylate (CID 118979528) is ethyl 5-[[4-[3-cyano-4-[(3S,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[4-[3-cyano-4-[(3S,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[4-[3-cyano-4-[(3S,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1ncsc1Nc1ncnc(-c2ccc(O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3F)c(C#N)c2)n1.
What is the InChIKey of ethyl 5-[[4-[3-cyano-4-[(3S,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is QZHQGSGFLXBEIJ-HKUYNNGSSA-N. The full InChI is InChI=1S/C26H28FN7O5S/c1-5-37-23(35)20-22(40-14-31-20)33-24-30-13-29-21(32-24)15-6-7-18(16(10-15)11-28)38-19-8-9-34(12-17(19)27)25(36)39-26(2,3)4/h6-7,10,13-14,17,19H,5,8-9,12H2,1-4H3,(H,29,30,32,33)/t17-,19-/m0/s1.
What are the key properties of ethyl 5-[[4-[3-cyano-4-[(3S,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-4-carboxylate?
ethyl 5-[[4-[3-cyano-4-[(3S,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 569.62 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-[3-cyano-4-[(3S,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 118979528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).