ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(2-ethoxycarbonylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate

C36H40F3N7O5 — CID 140669114

IUPACethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(2-ethoxycarbonylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)c1ccccc1-c1ccc([C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)OCC)C4)nc(N)n2)C(F)(F)F)c(-n2ccc(C)n2)c1
InChIInChI=1S/C36H40F3N7O5/c1-4-49-32(47)25-9-7-6-8-24(25)23-10-11-26(28(18-23)46-15-12-22(3)44-46)31(36(37,38)39)51-30-19-29(42-34(40)43-30)45-16-13-35(14-17-45)20-27(41-21-35)33(48)50-5-2/h6-12,15,18-19,27,31,41H,4-5,13-14,16-17,20-21H2,1-3H3,(H2,40,42,43)/t27-,31+/m0/s1
InChIKeyUEQCZSZWSUPRTK-JTSJOTPCSA-N
MW707.75 g/mol
LogP5.59
Rot. Bonds10

About ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(2-ethoxycarbonylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate

ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(2-ethoxycarbonylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 140669114) has the molecular formula C36H40F3N7O5 and a molecular weight of 707.75 g/mol. Its IUPAC name is ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(2-ethoxycarbonylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(2-ethoxycarbonylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
PubChem CID140669114
Molecular FormulaC36H40F3N7O5
Molecular Weight707.75 g/mol
Exact Mass707.30
IUPAC Nameethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(2-ethoxycarbonylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)c1ccccc1-c1ccc([C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)OCC)C4)nc(N)n2)C(F)(F)F)c(-n2ccc(C)n2)c1
InChIInChI=1S/C36H40F3N7O5/c1-4-49-32(47)25-9-7-6-8-24(25)23-10-11-26(28(18-23)46-15-12-22(3)44-46)31(36(37,38)39)51-30-19-29(42-34(40)43-30)45-16-13-35(14-17-45)20-27(41-21-35)33(48)50-5-2/h6-12,15,18-19,27,31,41H,4-5,13-14,16-17,20-21H2,1-3H3,(H2,40,42,43)/t27-,31+/m0/s1
InChIKeyUEQCZSZWSUPRTK-JTSJOTPCSA-N
XLogP5.59
TPSA146.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.75
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(2-ethoxycarbonylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(2-ethoxycarbonylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The IUPAC name of ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(2-ethoxycarbonylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (CID 140669114) is ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(2-ethoxycarbonylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(2-ethoxycarbonylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(2-ethoxycarbonylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is CCOC(=O)c1ccccc1-c1ccc([C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)OCC)C4)nc(N)n2)C(F)(F)F)c(-n2ccc(C)n2)c1.
What is the InChIKey of ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(2-ethoxycarbonylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The InChIKey is UEQCZSZWSUPRTK-JTSJOTPCSA-N. The full InChI is InChI=1S/C36H40F3N7O5/c1-4-49-32(47)25-9-7-6-8-24(25)23-10-11-26(28(18-23)46-15-12-22(3)44-46)31(36(37,38)39)51-30-19-29(42-34(40)43-30)45-16-13-35(14-17-45)20-27(41-21-35)33(48)50-5-2/h6-12,15,18-19,27,31,41H,4-5,13-14,16-17,20-21H2,1-3H3,(H2,40,42,43)/t27-,31+/m0/s1.
What are the key properties of ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(2-ethoxycarbonylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(2-ethoxycarbonylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 707.75 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(2-ethoxycarbonylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 140669114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).