(S)-2-benzyl 3-ethyl 8-(2-amino-6-((R)-2,2,2-trifluoro-1-(2-(3-methyl-1H-pyrazol-1-yl)-4-vinylphenyl)ethoxy)pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate

C37H40F3N7O5 — CID 117942849

IUPAC2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-ethenyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC2(CCN(CC2)C3=CC(=NC(=N3)N)O[C@H](C4=C(C=C(C=C4)C=C)N5C=CC(=N5)C)C(F)(F)F)CN1C(=O)OCC6=CC=CC=C6
InChIInChI=1S/C37H40F3N7O5/c1-4-25-11-12-27(28(19-25)47-16-13-24(3)44-47)32(37(38,39)40)52-31-20-30(42-34(41)43-31)45-17-14-36(15-18-45)21-29(33(48)50-5-2)46(23-36)35(49)51-22-26-9-7-6-8-10-26/h4,6-13,16,19-20,29,32H,1,5,14-15,17-18,21-23H2,2-3H3,(H2,41,42,43)/t29-,32+/m0/s1
InChIKeyJLVNHCZDIHMNAR-BHDXBOSCSA-N
MW719.80 g/mol
LogP6.90
Rot. Bonds12

About (S)-2-benzyl 3-ethyl 8-(2-amino-6-((R)-2,2,2-trifluoro-1-(2-(3-methyl-1H-pyrazol-1-yl)-4-vinylphenyl)ethoxy)pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate

(S)-2-benzyl 3-ethyl 8-(2-amino-6-((R)-2,2,2-trifluoro-1-(2-(3-methyl-1H-pyrazol-1-yl)-4-vinylphenyl)ethoxy)pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate (PubChem CID 117942849) has the molecular formula C37H40F3N7O5 and a molecular weight of 719.80 g/mol. Its IUPAC name is 2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-ethenyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate.

Molecular Properties

Compound Name(S)-2-benzyl 3-ethyl 8-(2-amino-6-((R)-2,2,2-trifluoro-1-(2-(3-methyl-1H-pyrazol-1-yl)-4-vinylphenyl)ethoxy)pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate
PubChem CID117942849
Molecular FormulaC37H40F3N7O5
Molecular Weight719.80 g/mol
Exact Mass719.30
IUPAC Name2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-ethenyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC2(CCN(CC2)C3=CC(=NC(=N3)N)O[C@H](C4=C(C=C(C=C4)C=C)N5C=CC(=N5)C)C(F)(F)F)CN1C(=O)OCC6=CC=CC=C6
InChIInChI=1S/C37H40F3N7O5/c1-4-25-11-12-27(28(19-25)47-16-13-24(3)44-47)32(37(38,39)40)52-31-20-30(42-34(41)43-31)45-17-14-36(15-18-45)21-29(33(48)50-5-2)46(23-36)35(49)51-22-26-9-7-6-8-10-26/h4,6-13,16,19-20,29,32H,1,5,14-15,17-18,21-23H2,2-3H3,(H2,41,42,43)/t29-,32+/m0/s1
InChIKeyJLVNHCZDIHMNAR-BHDXBOSCSA-N
XLogP6.90
TPSA138.00 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms52
Complexity1220

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.80
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze (S)-2-benzyl 3-ethyl 8-(2-amino-6-((R)-2,2,2-trifluoro-1-(2-(3-methyl-1H-pyrazol-1-yl)-4-vinylphenyl)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 (S)-2-benzyl 3-ethyl 8-(2-amino-6-((R)-2,2,2-trifluoro-1-(2-(3-methyl-1H-pyrazol-1-yl)-4-vinylphenyl)ethoxy)pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate?
The IUPAC name of (S)-2-benzyl 3-ethyl 8-(2-amino-6-((R)-2,2,2-trifluoro-1-(2-(3-methyl-1H-pyrazol-1-yl)-4-vinylphenyl)ethoxy)pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate (CID 117942849) is 2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-ethenyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate.
What is the SMILES notation for (S)-2-benzyl 3-ethyl 8-(2-amino-6-((R)-2,2,2-trifluoro-1-(2-(3-methyl-1H-pyrazol-1-yl)-4-vinylphenyl)ethoxy)pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate?
The canonical SMILES for (S)-2-benzyl 3-ethyl 8-(2-amino-6-((R)-2,2,2-trifluoro-1-(2-(3-methyl-1H-pyrazol-1-yl)-4-vinylphenyl)ethoxy)pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate is CCOC(=O)[C@@H]1CC2(CCN(CC2)C3=CC(=NC(=N3)N)O[C@H](C4=C(C=C(C=C4)C=C)N5C=CC(=N5)C)C(F)(F)F)CN1C(=O)OCC6=CC=CC=C6.
What is the InChIKey of (S)-2-benzyl 3-ethyl 8-(2-amino-6-((R)-2,2,2-trifluoro-1-(2-(3-methyl-1H-pyrazol-1-yl)-4-vinylphenyl)ethoxy)pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate?
The InChIKey is JLVNHCZDIHMNAR-BHDXBOSCSA-N. The full InChI is InChI=1S/C37H40F3N7O5/c1-4-25-11-12-27(28(19-25)47-16-13-24(3)44-47)32(37(38,39)40)52-31-20-30(42-34(41)43-31)45-17-14-36(15-18-45)21-29(33(48)50-5-2)46(23-36)35(49)51-22-26-9-7-6-8-10-26/h4,6-13,16,19-20,29,32H,1,5,14-15,17-18,21-23H2,2-3H3,(H2,41,42,43)/t29-,32+/m0/s1.
What are the key properties of (S)-2-benzyl 3-ethyl 8-(2-amino-6-((R)-2,2,2-trifluoro-1-(2-(3-methyl-1H-pyrazol-1-yl)-4-vinylphenyl)ethoxy)pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate?
(S)-2-benzyl 3-ethyl 8-(2-amino-6-((R)-2,2,2-trifluoro-1-(2-(3-methyl-1H-pyrazol-1-yl)-4-vinylphenyl)ethoxy)pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate has a molecular weight of 719.80 g/mol, XLogP of 6.90, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-benzyl 3-ethyl 8-(2-amino-6-((R)-2,2,2-trifluoro-1-(2-(3-methyl-1H-pyrazol-1-yl)-4-vinylphenyl)ethoxy)pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate is sourced from PubChem (CID 117942849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).