dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-iodooxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate

C41H39F3IN7O7 — CID 126760235

IUPACdibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-iodooxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate
SMILESCc1ccn(-c2cc(C(=O)OI)ccc2[C@@H](Oc2cc(N3CCC4(CC3)C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OCc3ccccc3)C4)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C41H39F3IN7O7/c1-26-14-17-52(49-26)31-20-29(36(53)59-45)12-13-30(31)35(41(42,43)44)58-34-21-33(47-38(46)48-34)50-18-15-40(16-19-50)22-32(37(54)56-23-27-8-4-2-5-9-27)51(25-40)39(55)57-24-28-10-6-3-7-11-28/h2-14,17,20-21,32,35H,15-16,18-19,22-25H2,1H3,(H2,46,47,48)/t32-,35+/m0/s1
InChIKeyMBFQCYCJVGWQSK-HJIQQCSTSA-N
MW925.70 g/mol
LogP7.48
Rot. Bonds11

About dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-iodooxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate

dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-iodooxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate (PubChem CID 126760235) has the molecular formula C41H39F3IN7O7 and a molecular weight of 925.70 g/mol. Its IUPAC name is dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-iodooxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-iodooxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate
PubChem CID126760235
Molecular FormulaC41H39F3IN7O7
Molecular Weight925.70 g/mol
Exact Mass925.19
IUPAC Namedibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-iodooxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate
SMILESCc1ccn(-c2cc(C(=O)OI)ccc2[C@@H](Oc2cc(N3CCC4(CC3)C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OCc3ccccc3)C4)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C41H39F3IN7O7/c1-26-14-17-52(49-26)31-20-29(36(53)59-45)12-13-30(31)35(41(42,43)44)58-34-21-33(47-38(46)48-34)50-18-15-40(16-19-50)22-32(37(54)56-23-27-8-4-2-5-9-27)51(25-40)39(55)57-24-28-10-6-3-7-11-28/h2-14,17,20-21,32,35H,15-16,18-19,22-25H2,1H3,(H2,46,47,48)/t32-,35+/m0/s1
InChIKeyMBFQCYCJVGWQSK-HJIQQCSTSA-N
XLogP7.48
TPSA164.23 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.70
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-iodooxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-iodooxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate?
The IUPAC name of dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-iodooxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate (CID 126760235) is dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-iodooxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate.
What is the SMILES notation for dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-iodooxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate?
The canonical SMILES for dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-iodooxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate is Cc1ccn(-c2cc(C(=O)OI)ccc2[C@@H](Oc2cc(N3CCC4(CC3)C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OCc3ccccc3)C4)nc(N)n2)C(F)(F)F)n1.
What is the InChIKey of dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-iodooxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate?
The InChIKey is MBFQCYCJVGWQSK-HJIQQCSTSA-N. The full InChI is InChI=1S/C41H39F3IN7O7/c1-26-14-17-52(49-26)31-20-29(36(53)59-45)12-13-30(31)35(41(42,43)44)58-34-21-33(47-38(46)48-34)50-18-15-40(16-19-50)22-32(37(54)56-23-27-8-4-2-5-9-27)51(25-40)39(55)57-24-28-10-6-3-7-11-28/h2-14,17,20-21,32,35H,15-16,18-19,22-25H2,1H3,(H2,46,47,48)/t32-,35+/m0/s1.
What are the key properties of dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-iodooxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate?
dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-iodooxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate has a molecular weight of 925.70 g/mol, XLogP of 7.48, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-iodooxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate is sourced from PubChem (CID 126760235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).