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

C33H37ClF3N7O4 — CID 140669184

IUPACethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(Cl)cc4-c4cccc(N5CCN(C)C5=O)c4)C(F)(F)F)nc(N)n3)CC2)CN1
InChIInChI=1S/C33H37ClF3N7O4/c1-3-47-29(45)25-18-32(19-39-25)9-11-43(12-10-32)26-17-27(41-30(38)40-26)48-28(33(35,36)37)23-8-7-21(34)16-24(23)20-5-4-6-22(15-20)44-14-13-42(2)31(44)46/h4-8,15-17,25,28,39H,3,9-14,18-19H2,1-2H3,(H2,38,40,41)/t25-,28+/m0/s1
InChIKeyIIQFIHPBYXPGNR-LBNVMWSVSA-N
MW688.15 g/mol
LogP5.45
Rot. Bonds8

About ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]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-chloro-2-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 140669184) has the molecular formula C33H37ClF3N7O4 and a molecular weight of 688.15 g/mol. Its IUPAC name is ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]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-chloro-2-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
PubChem CID140669184
Molecular FormulaC33H37ClF3N7O4
Molecular Weight688.15 g/mol
Exact Mass687.25
IUPAC Nameethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(Cl)cc4-c4cccc(N5CCN(C)C5=O)c4)C(F)(F)F)nc(N)n3)CC2)CN1
InChIInChI=1S/C33H37ClF3N7O4/c1-3-47-29(45)25-18-32(19-39-25)9-11-43(12-10-32)26-17-27(41-30(38)40-26)48-28(33(35,36)37)23-8-7-21(34)16-24(23)20-5-4-6-22(15-20)44-14-13-42(2)31(44)46/h4-8,15-17,25,28,39H,3,9-14,18-19H2,1-2H3,(H2,38,40,41)/t25-,28+/m0/s1
InChIKeyIIQFIHPBYXPGNR-LBNVMWSVSA-N
XLogP5.45
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.15
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]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-chloro-2-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]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-chloro-2-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (CID 140669184) is ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]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-chloro-2-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]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-chloro-2-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is CCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(Cl)cc4-c4cccc(N5CCN(C)C5=O)c4)C(F)(F)F)nc(N)n3)CC2)CN1.
What is the InChIKey of ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The InChIKey is IIQFIHPBYXPGNR-LBNVMWSVSA-N. The full InChI is InChI=1S/C33H37ClF3N7O4/c1-3-47-29(45)25-18-32(19-39-25)9-11-43(12-10-32)26-17-27(41-30(38)40-26)48-28(33(35,36)37)23-8-7-21(34)16-24(23)20-5-4-6-22(15-20)44-14-13-42(2)31(44)46/h4-8,15-17,25,28,39H,3,9-14,18-19H2,1-2H3,(H2,38,40,41)/t25-,28+/m0/s1.
What are the key properties of ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]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-chloro-2-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 688.15 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 140669184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).