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

C36H41F3N8O4 — CID 140669316

IUPACethyl (3S)-8-[6-[(1R)-1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(-c5ccc(CNC(C)=O)cc5)cc4-n4ccc(C)n4)C(F)(F)F)nc(N)n3)CC2)CN1
InChIInChI=1S/C36H41F3N8O4/c1-4-50-33(49)28-19-35(21-42-28)12-15-46(16-13-35)30-18-31(44-34(40)43-30)51-32(36(37,38)39)27-10-9-26(17-29(27)47-14-11-22(2)45-47)25-7-5-24(6-8-25)20-41-23(3)48/h5-11,14,17-18,28,32,42H,4,12-13,15-16,19-21H2,1-3H3,(H,41,48)(H2,40,43,44)/t28-,32+/m0/s1
InChIKeyARVPWKVLYAJXDR-GMCHKSTQSA-N
MW706.77 g/mol
LogP5.05
Rot. Bonds10

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

ethyl (3S)-8-[6-[(1R)-1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 140669316) has the molecular formula C36H41F3N8O4 and a molecular weight of 706.77 g/mol. Its IUPAC name is ethyl (3S)-8-[6-[(1R)-1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-8-[6-[(1R)-1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
PubChem CID140669316
Molecular FormulaC36H41F3N8O4
Molecular Weight706.77 g/mol
Exact Mass706.32
IUPAC Nameethyl (3S)-8-[6-[(1R)-1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(-c5ccc(CNC(C)=O)cc5)cc4-n4ccc(C)n4)C(F)(F)F)nc(N)n3)CC2)CN1
InChIInChI=1S/C36H41F3N8O4/c1-4-50-33(49)28-19-35(21-42-28)12-15-46(16-13-35)30-18-31(44-34(40)43-30)51-32(36(37,38)39)27-10-9-26(17-29(27)47-14-11-22(2)45-47)25-7-5-24(6-8-25)20-41-23(3)48/h5-11,14,17-18,28,32,42H,4,12-13,15-16,19-21H2,1-3H3,(H,41,48)(H2,40,43,44)/t28-,32+/m0/s1
InChIKeyARVPWKVLYAJXDR-GMCHKSTQSA-N
XLogP5.05
TPSA149.52 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.77
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-8-[6-[(1R)-1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The IUPAC name of ethyl (3S)-8-[6-[(1R)-1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (CID 140669316) is ethyl (3S)-8-[6-[(1R)-1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for ethyl (3S)-8-[6-[(1R)-1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for ethyl (3S)-8-[6-[(1R)-1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is CCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(-c5ccc(CNC(C)=O)cc5)cc4-n4ccc(C)n4)C(F)(F)F)nc(N)n3)CC2)CN1.
What is the InChIKey of ethyl (3S)-8-[6-[(1R)-1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The InChIKey is ARVPWKVLYAJXDR-GMCHKSTQSA-N. The full InChI is InChI=1S/C36H41F3N8O4/c1-4-50-33(49)28-19-35(21-42-28)12-15-46(16-13-35)30-18-31(44-34(40)43-30)51-32(36(37,38)39)27-10-9-26(17-29(27)47-14-11-22(2)45-47)25-7-5-24(6-8-25)20-41-23(3)48/h5-11,14,17-18,28,32,42H,4,12-13,15-16,19-21H2,1-3H3,(H,41,48)(H2,40,43,44)/t28-,32+/m0/s1.
What are the key properties of ethyl (3S)-8-[6-[(1R)-1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
ethyl (3S)-8-[6-[(1R)-1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 706.77 g/mol, XLogP of 5.05, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-8-[6-[(1R)-1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 140669316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).