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

C42H42F3N7O7 — CID 121258929

IUPACdibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate
SMILESCOC(=O)c1ccc([C@@H](Oc2cc(N3CCC4(CC3)C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OCc3ccccc3)C4)nc(N)n2)C(F)(F)F)c(-n2ccc(C)n2)c1
InChIInChI=1S/C42H42F3N7O7/c1-27-15-18-52(49-27)32-21-30(37(53)56-2)13-14-31(32)36(42(43,44)45)59-35-22-34(47-39(46)48-35)50-19-16-41(17-20-50)23-33(38(54)57-24-28-9-5-3-6-10-28)51(26-41)40(55)58-25-29-11-7-4-8-12-29/h3-15,18,21-22,33,36H,16-17,19-20,23-26H2,1-2H3,(H2,46,47,48)/t33-,36+/m0/s1
InChIKeyAHJRCPIBWWBFOW-MSEJLTFDSA-N
MW813.83 g/mol
LogP6.76
Rot. Bonds11

About dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-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-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate (PubChem CID 121258929) has the molecular formula C42H42F3N7O7 and a molecular weight of 813.83 g/mol. Its IUPAC name is dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-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-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate
PubChem CID121258929
Molecular FormulaC42H42F3N7O7
Molecular Weight813.83 g/mol
Exact Mass813.31
IUPAC Namedibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate
SMILESCOC(=O)c1ccc([C@@H](Oc2cc(N3CCC4(CC3)C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OCc3ccccc3)C4)nc(N)n2)C(F)(F)F)c(-n2ccc(C)n2)c1
InChIInChI=1S/C42H42F3N7O7/c1-27-15-18-52(49-27)32-21-30(37(53)56-2)13-14-31(32)36(42(43,44)45)59-35-22-34(47-39(46)48-35)50-19-16-41(17-20-50)23-33(38(54)57-24-28-9-5-3-6-10-28)51(26-41)40(55)58-25-29-11-7-4-8-12-29/h3-15,18,21-22,33,36H,16-17,19-20,23-26H2,1-2H3,(H2,46,47,48)/t33-,36+/m0/s1
InChIKeyAHJRCPIBWWBFOW-MSEJLTFDSA-N
XLogP6.76
TPSA164.23 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.83
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-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-methoxycarbonyl-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-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate (CID 121258929) is dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-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-methoxycarbonyl-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-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate is COC(=O)c1ccc([C@@H](Oc2cc(N3CCC4(CC3)C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OCc3ccccc3)C4)nc(N)n2)C(F)(F)F)c(-n2ccc(C)n2)c1.
What is the InChIKey of dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate?
The InChIKey is AHJRCPIBWWBFOW-MSEJLTFDSA-N. The full InChI is InChI=1S/C42H42F3N7O7/c1-27-15-18-52(49-27)32-21-30(37(53)56-2)13-14-31(32)36(42(43,44)45)59-35-22-34(47-39(46)48-35)50-19-16-41(17-20-50)23-33(38(54)57-24-28-9-5-3-6-10-28)51(26-41)40(55)58-25-29-11-7-4-8-12-29/h3-15,18,21-22,33,36H,16-17,19-20,23-26H2,1-2H3,(H2,46,47,48)/t33-,36+/m0/s1.
What are the key properties of dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-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-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate has a molecular weight of 813.83 g/mol, XLogP of 6.76, 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-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate is sourced from PubChem (CID 121258929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).