2-[3-ethoxy-5-[[(3R)-3-[4-[6-fluoro-1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]-1-methylpyrazol-5-yl]oxypiperidin-1-yl]methyl]-4-iodopyrazol-1-yl]ethanol

C37H50BFIN7O6 — CID 170617774

IUPAC2-[3-ethoxy-5-[[(3R)-3-[4-[6-fluoro-1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]-1-methylpyrazol-5-yl]oxypiperidin-1-yl]methyl]-4-iodopyrazol-1-yl]ethanol
SMILESCCOc1nn(CCO)c(CN2CCC[C@@H](Oc3c(-c4cc5c(/C=C/B6OC(C)(C)C(C)(C)O6)nn(C6CCCCO6)c5cc4F)cnn3C)C2)c1I
InChIInChI=1S/C37H50BFIN7O6/c1-7-49-34-33(40)31(46(43-34)16-17-48)23-45-15-10-11-24(22-45)51-35-27(21-41-44(35)6)25-19-26-29(13-14-38-52-36(2,3)37(4,5)53-38)42-47(30(26)20-28(25)39)32-12-8-9-18-50-32/h13-14,19-21,24,32,48H,7-12,15-18,22-23H2,1-6H3/b14-13+/t24-,32?/m1/s1
InChIKeyPHTRQORQMQGKRY-CSMYZDSOSA-N
MW845.56 g/mol
LogP6.16
Rot. Bonds12

About 2-[3-ethoxy-5-[[(3R)-3-[4-[6-fluoro-1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]-1-methylpyrazol-5-yl]oxypiperidin-1-yl]methyl]-4-iodopyrazol-1-yl]ethanol

2-[3-ethoxy-5-[[(3R)-3-[4-[6-fluoro-1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]-1-methylpyrazol-5-yl]oxypiperidin-1-yl]methyl]-4-iodopyrazol-1-yl]ethanol (PubChem CID 170617774) has the molecular formula C37H50BFIN7O6 and a molecular weight of 845.56 g/mol. Its IUPAC name is 2-[3-ethoxy-5-[[(3R)-3-[4-[6-fluoro-1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]-1-methylpyrazol-5-yl]oxypiperidin-1-yl]methyl]-4-iodopyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-ethoxy-5-[[(3R)-3-[4-[6-fluoro-1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]-1-methylpyrazol-5-yl]oxypiperidin-1-yl]methyl]-4-iodopyrazol-1-yl]ethanol
PubChem CID170617774
Molecular FormulaC37H50BFIN7O6
Molecular Weight845.56 g/mol
Exact Mass845.29
IUPAC Name2-[3-ethoxy-5-[[(3R)-3-[4-[6-fluoro-1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]-1-methylpyrazol-5-yl]oxypiperidin-1-yl]methyl]-4-iodopyrazol-1-yl]ethanol
SMILESCCOc1nn(CCO)c(CN2CCC[C@@H](Oc3c(-c4cc5c(/C=C/B6OC(C)(C)C(C)(C)O6)nn(C6CCCCO6)c5cc4F)cnn3C)C2)c1I
InChIInChI=1S/C37H50BFIN7O6/c1-7-49-34-33(40)31(46(43-34)16-17-48)23-45-15-10-11-24(22-45)51-35-27(21-41-44(35)6)25-19-26-29(13-14-38-52-36(2,3)37(4,5)53-38)42-47(30(26)20-28(25)39)32-12-8-9-18-50-32/h13-14,19-21,24,32,48H,7-12,15-18,22-23H2,1-6H3/b14-13+/t24-,32?/m1/s1
InChIKeyPHTRQORQMQGKRY-CSMYZDSOSA-N
XLogP6.16
TPSA123.08 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.56
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethoxy-5-[[(3R)-3-[4-[6-fluoro-1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]-1-methylpyrazol-5-yl]oxypiperidin-1-yl]methyl]-4-iodopyrazol-1-yl]ethanol?
The IUPAC name of 2-[3-ethoxy-5-[[(3R)-3-[4-[6-fluoro-1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]-1-methylpyrazol-5-yl]oxypiperidin-1-yl]methyl]-4-iodopyrazol-1-yl]ethanol (CID 170617774) is 2-[3-ethoxy-5-[[(3R)-3-[4-[6-fluoro-1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]-1-methylpyrazol-5-yl]oxypiperidin-1-yl]methyl]-4-iodopyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[3-ethoxy-5-[[(3R)-3-[4-[6-fluoro-1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]-1-methylpyrazol-5-yl]oxypiperidin-1-yl]methyl]-4-iodopyrazol-1-yl]ethanol?
The canonical SMILES for 2-[3-ethoxy-5-[[(3R)-3-[4-[6-fluoro-1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]-1-methylpyrazol-5-yl]oxypiperidin-1-yl]methyl]-4-iodopyrazol-1-yl]ethanol is CCOc1nn(CCO)c(CN2CCC[C@@H](Oc3c(-c4cc5c(/C=C/B6OC(C)(C)C(C)(C)O6)nn(C6CCCCO6)c5cc4F)cnn3C)C2)c1I.
What is the InChIKey of 2-[3-ethoxy-5-[[(3R)-3-[4-[6-fluoro-1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]-1-methylpyrazol-5-yl]oxypiperidin-1-yl]methyl]-4-iodopyrazol-1-yl]ethanol?
The InChIKey is PHTRQORQMQGKRY-CSMYZDSOSA-N. The full InChI is InChI=1S/C37H50BFIN7O6/c1-7-49-34-33(40)31(46(43-34)16-17-48)23-45-15-10-11-24(22-45)51-35-27(21-41-44(35)6)25-19-26-29(13-14-38-52-36(2,3)37(4,5)53-38)42-47(30(26)20-28(25)39)32-12-8-9-18-50-32/h13-14,19-21,24,32,48H,7-12,15-18,22-23H2,1-6H3/b14-13+/t24-,32?/m1/s1.
What are the key properties of 2-[3-ethoxy-5-[[(3R)-3-[4-[6-fluoro-1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]-1-methylpyrazol-5-yl]oxypiperidin-1-yl]methyl]-4-iodopyrazol-1-yl]ethanol?
2-[3-ethoxy-5-[[(3R)-3-[4-[6-fluoro-1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]-1-methylpyrazol-5-yl]oxypiperidin-1-yl]methyl]-4-iodopyrazol-1-yl]ethanol has a molecular weight of 845.56 g/mol, XLogP of 6.16, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethoxy-5-[[(3R)-3-[4-[6-fluoro-1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]-1-methylpyrazol-5-yl]oxypiperidin-1-yl]methyl]-4-iodopyrazol-1-yl]ethanol is sourced from PubChem (CID 170617774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).