(8S)-7-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-8-propan-2-yl-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-methyl-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-5-(trideuteriomethyl)-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one

C97H108ClF9N28O8 — CID 158328182

About (8S)-7-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-8-propan-2-yl-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-methyl-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-5-(trideuteriomethyl)-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one

(8S)-7-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-8-propan-2-yl-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-methyl-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-5-(trideuteriomethyl)-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one (PubChem CID 158328182) has the molecular formula C97H108ClF9N28O8 and a molecular weight of 2003.57 g/mol. Its IUPAC name is (8S)-7-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-8-propan-2-yl-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-methyl-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-5-(trideuteriomethyl)-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

• Compound Name: (8S)-7-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-8-propan-2-yl-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-methyl-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-5-(trideuteriomethyl)-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one
• PubChem CID: 158328182
• Molecular Formula: C97H108ClF9N28O8
• Molecular Weight: 2003.57 g/mol
• Exact Mass: 2001.86
• IUPAC Name: (8S)-7-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-8-propan-2-yl-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-methyl-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-5-(trideuteriomethyl)-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one
• SMILES: CC(C)[C@@H]1N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(C(F)(F)F)cc4)cn3)n2)C(=O)N(C)C12COC2.CC(C)[C@@H]1N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(C(F)(F)F)cc4)cn3)n2)C(=O)NC12COC2.CC(C)[C@@H]1N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(Cl)cc4)cn3)n2)C(=O)NC12COC2.[2H]C([2H])([2H])N1C(=O)N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(C(F)(F)F)cc4)cn3)n2)[C@@H](C(C)C)C12COC2
• InChI: InChI=1S/2C25H28F3N7O2.C24H26F3N7O2.C23H26ClN7O2/c2*1-15(2)21-24(12-37-13-24)33(4)23(36)35(21)20-9-10-29-22(32-20)31-16(3)19-11-34(14-30-19)18-7-5-17(6-8-18)25(26,27)28;1-14(2)20-23(11-36-12-23)32-22(35)34(20)19-8-9-28-21(31-19)30-15(3)18-10-33(13-29-18)17-6-4-16(5-7-17)24(25,26)27;1-14(2)20-23(11-33-12-23)29-22(32)31(20)19-8-9-25-21(28-19)27-15(3)18-10-30(13-26-18)17-6-4-16(24)5-7-17/h2*5-11,14-16,21H,12-13H2,1-4H3,(H,29,31,32);4-10,13-15,20H,11-12H2,1-3H3,(H,32,35)(H,28,30,31);4-10,13-15,20H,11-12H2,1-3H3,(H,29,32)(H,25,27,28)/t2*16-,21-;2*15-,20-/m0000/s1/i4D3
• InChIKey: GPRCHWBULKCHRG-YTLXWHRTSA-N
• XLogP: 17.03
• TPSA: 371.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2003.57
LogP ≤ 5	17.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (8S)-7-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-8-propan-2-yl-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-methyl-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-5-(trideuteriomethyl)-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one?

The IUPAC name of (8S)-7-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-8-propan-2-yl-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-methyl-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-5-(trideuteriomethyl)-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one (CID 158328182) is (8S)-7-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-8-propan-2-yl-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-methyl-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-5-(trideuteriomethyl)-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one.

What is the SMILES notation for (8S)-7-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-8-propan-2-yl-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-methyl-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-5-(trideuteriomethyl)-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one?

The canonical SMILES for (8S)-7-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-8-propan-2-yl-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-methyl-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-5-(trideuteriomethyl)-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one is CC(C)[C@@H]1N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(C(F)(F)F)cc4)cn3)n2)C(=O)N(C)C12COC2.CC(C)[C@@H]1N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(C(F)(F)F)cc4)cn3)n2)C(=O)NC12COC2.CC(C)[C@@H]1N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(Cl)cc4)cn3)n2)C(=O)NC12COC2.[2H]C([2H])([2H])N1C(=O)N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(C(F)(F)F)cc4)cn3)n2)[C@@H](C(C)C)C12COC2.

What is the InChIKey of (8S)-7-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-8-propan-2-yl-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-methyl-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-5-(trideuteriomethyl)-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one?

The InChIKey is GPRCHWBULKCHRG-YTLXWHRTSA-N. The full InChI is InChI=1S/2C25H28F3N7O2.C24H26F3N7O2.C23H26ClN7O2/c2*1-15(2)21-24(12-37-13-24)33(4)23(36)35(21)20-9-10-29-22(32-20)31-16(3)19-11-34(14-30-19)18-7-5-17(6-8-18)25(26,27)28;1-14(2)20-23(11-36-12-23)32-22(35)34(20)19-8-9-28-21(31-19)30-15(3)18-10-33(13-29-18)17-6-4-16(5-7-17)24(25,26)27;1-14(2)20-23(11-33-12-23)29-22(32)31(20)19-8-9-25-21(28-19)27-15(3)18-10-30(13-26-18)17-6-4-16(24)5-7-17/h2*5-11,14-16,21H,12-13H2,1-4H3,(H,29,31,32);4-10,13-15,20H,11-12H2,1-3H3,(H,32,35)(H,28,30,31);4-10,13-15,20H,11-12H2,1-3H3,(H,29,32)(H,25,27,28)/t2*16-,21-;2*15-,20-/m0000/s1/i4D3;;;.

What are the key properties of (8S)-7-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-8-propan-2-yl-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-methyl-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-5-(trideuteriomethyl)-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one?

(8S)-7-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-8-propan-2-yl-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-methyl-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-5-(trideuteriomethyl)-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one has a molecular weight of 2003.57 g/mol, XLogP of 17.03, 25 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-7-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-8-propan-2-yl-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-methyl-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-5-(trideuteriomethyl)-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-8-propan-2-yl-7-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-2-oxa-5,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 158328182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).