ethyl (2S)-2-[5-bromo-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate

C27H19BrF6N4O5S — CID 146232778

IUPACethyl (2S)-2-[5-bromo-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate
SMILESCCOC(=O)[C@H](Oc1ncnc2sc(-c3ccc(F)o3)c(Br)c12)C(F)(F)c1ccccc1OCc1ccnn1CC(F)(F)F
InChIInChI=1S/C27H19BrF6N4O5S/c1-2-40-25(39)22(43-23-19-20(28)21(17-7-8-18(29)42-17)44-24(19)36-13-35-23)27(33,34)15-5-3-4-6-16(15)41-11-14-9-10-37-38(14)12-26(30,31)32/h3-10,13,22H,2,11-12H2,1H3/t22-/m0/s1
InChIKeyHELZFWGYQPBWCK-QFIPXVFZSA-N
MW705.43 g/mol
LogP7.29
Rot. Bonds11

About ethyl (2S)-2-[5-bromo-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate

ethyl (2S)-2-[5-bromo-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate (PubChem CID 146232778) has the molecular formula C27H19BrF6N4O5S and a molecular weight of 705.43 g/mol. Its IUPAC name is ethyl (2S)-2-[5-bromo-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[5-bromo-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate
PubChem CID146232778
Molecular FormulaC27H19BrF6N4O5S
Molecular Weight705.43 g/mol
Exact Mass704.02
IUPAC Nameethyl (2S)-2-[5-bromo-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate
SMILESCCOC(=O)[C@H](Oc1ncnc2sc(-c3ccc(F)o3)c(Br)c12)C(F)(F)c1ccccc1OCc1ccnn1CC(F)(F)F
InChIInChI=1S/C27H19BrF6N4O5S/c1-2-40-25(39)22(43-23-19-20(28)21(17-7-8-18(29)42-17)44-24(19)36-13-35-23)27(33,34)15-5-3-4-6-16(15)41-11-14-9-10-37-38(14)12-26(30,31)32/h3-10,13,22H,2,11-12H2,1H3/t22-/m0/s1
InChIKeyHELZFWGYQPBWCK-QFIPXVFZSA-N
XLogP7.29
TPSA101.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.43
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl (2S)-2-[5-bromo-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate with MolForge

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Related Compounds

ethyl 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate
CID 146232875
ethyl (2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate
CID 146232775
(3S)-3-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-4,4-difluoro-4-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]butan-2-one
CID 158338136
ethyl (2S)-3,3-difluoro-2-hydroxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate
CID 146232868
ethyl (2R)-3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3,3-difluoro-2-hydroxypropanoate
CID 153447745
(3S,4S)-3-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-[2-[(2-ethylpyrazol-3-yl)methoxy]phenyl]-4-fluorobutan-2-one
CID 160788704
ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate
CID 131742844
2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-4-ium-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid
CID 170596940
1-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]ethanone
CID 138664353
(2R)-2-[[8-chloro-4-fluoro-9-[2-(4-methylpiperazin-1-yl)ethoxy]-3-oxa-20-thia-16,18-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7(12),8,10,14,16,18-nonaen-15-yl]oxy]-2-[1-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]cyclopropyl]acetic acid
CID 138664781
ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
CID 140964194
(3S,4R)-3-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-deuterio-4-[2-[dideuterio-(2-ethylpyrazol-3-yl)methoxy]phenyl]butan-2-one
CID 160554498

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[5-bromo-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-[5-bromo-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate (CID 146232778) is ethyl (2S)-2-[5-bromo-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[5-bromo-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-[5-bromo-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate is CCOC(=O)[C@H](Oc1ncnc2sc(-c3ccc(F)o3)c(Br)c12)C(F)(F)c1ccccc1OCc1ccnn1CC(F)(F)F.
What is the InChIKey of ethyl (2S)-2-[5-bromo-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate?
The InChIKey is HELZFWGYQPBWCK-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H19BrF6N4O5S/c1-2-40-25(39)22(43-23-19-20(28)21(17-7-8-18(29)42-17)44-24(19)36-13-35-23)27(33,34)15-5-3-4-6-16(15)41-11-14-9-10-37-38(14)12-26(30,31)32/h3-10,13,22H,2,11-12H2,1H3/t22-/m0/s1.
What are the key properties of ethyl (2S)-2-[5-bromo-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate?
ethyl (2S)-2-[5-bromo-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate has a molecular weight of 705.43 g/mol, XLogP of 7.29, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[5-bromo-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 146232778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).