[2-[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]ethoxy]pyrimidin-5-yl]-[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]carbamic acid

C40H52F3N6O9PSSi2 — CID 150596619

IUPAC[2-[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]ethoxy]pyrimidin-5-yl]-[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]carbamic acid
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@H]5N(C(=O)O)c5cnc(OCCOP(=O)(OCC[Si](C)(C)C)OCC[Si](C)(C)C)nc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C40H52F3N6O9PSSi2/c1-25-17-27(36-30(18-25)47-35(53-2)24-44-36)37-48-29-19-28(41)32(20-34(29)60-37)58-33-21-40(42,43)10-9-31(33)49(39(50)51)26-22-45-38(46-23-26)54-11-12-55-59(52,56-13-15-61(3,4)5)57-14-16-62(6,7)8/h17-20,22-24,31,33H,9-16,21H2,1-8H3,(H,50,51)/t31-,33+/m1/s1
InChIKeyIQZIOARGRFOBJB-VTIYRKAUSA-N
MW937.10 g/mol
LogP10.49
Rot. Bonds19

About [2-[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]ethoxy]pyrimidin-5-yl]-[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]carbamic acid

[2-[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]ethoxy]pyrimidin-5-yl]-[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]carbamic acid (PubChem CID 150596619) has the molecular formula C40H52F3N6O9PSSi2 and a molecular weight of 937.10 g/mol. Its IUPAC name is [2-[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]ethoxy]pyrimidin-5-yl]-[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[2-[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]ethoxy]pyrimidin-5-yl]-[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]carbamic acid
PubChem CID150596619
Molecular FormulaC40H52F3N6O9PSSi2
Molecular Weight937.10 g/mol
Exact Mass936.27
IUPAC Name[2-[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]ethoxy]pyrimidin-5-yl]-[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]carbamic acid
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@H]5N(C(=O)O)c5cnc(OCCOP(=O)(OCC[Si](C)(C)C)OCC[Si](C)(C)C)nc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C40H52F3N6O9PSSi2/c1-25-17-27(36-30(18-25)47-35(53-2)24-44-36)37-48-29-19-28(41)32(20-34(29)60-37)58-33-21-40(42,43)10-9-31(33)49(39(50)51)26-22-45-38(46-23-26)54-11-12-55-59(52,56-13-15-61(3,4)5)57-14-16-62(6,7)8/h17-20,22-24,31,33H,9-16,21H2,1-8H3,(H,50,51)/t31-,33+/m1/s1
InChIKeyIQZIOARGRFOBJB-VTIYRKAUSA-N
XLogP10.49
TPSA177.44 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.10
LogP ≤ 510.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]ethoxy]pyrimidin-5-yl]-[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]carbamic acid?
The IUPAC name of [2-[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]ethoxy]pyrimidin-5-yl]-[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]carbamic acid (CID 150596619) is [2-[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]ethoxy]pyrimidin-5-yl]-[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]carbamic acid.
What is the SMILES notation for [2-[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]ethoxy]pyrimidin-5-yl]-[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]carbamic acid?
The canonical SMILES for [2-[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]ethoxy]pyrimidin-5-yl]-[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]carbamic acid is COc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@H]5N(C(=O)O)c5cnc(OCCOP(=O)(OCC[Si](C)(C)C)OCC[Si](C)(C)C)nc5)cc4s3)cc(C)cc2n1.
What is the InChIKey of [2-[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]ethoxy]pyrimidin-5-yl]-[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]carbamic acid?
The InChIKey is IQZIOARGRFOBJB-VTIYRKAUSA-N. The full InChI is InChI=1S/C40H52F3N6O9PSSi2/c1-25-17-27(36-30(18-25)47-35(53-2)24-44-36)37-48-29-19-28(41)32(20-34(29)60-37)58-33-21-40(42,43)10-9-31(33)49(39(50)51)26-22-45-38(46-23-26)54-11-12-55-59(52,56-13-15-61(3,4)5)57-14-16-62(6,7)8/h17-20,22-24,31,33H,9-16,21H2,1-8H3,(H,50,51)/t31-,33+/m1/s1.
What are the key properties of [2-[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]ethoxy]pyrimidin-5-yl]-[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]carbamic acid?
[2-[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]ethoxy]pyrimidin-5-yl]-[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]carbamic acid has a molecular weight of 937.10 g/mol, XLogP of 10.49, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[bis(2-trimethylsilylethoxy)phosphoryloxy]ethoxy]pyrimidin-5-yl]-[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl]carbamic acid is sourced from PubChem (CID 150596619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).