1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)

C71H76F6N14O16S3 — CID 163927172

About 1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)

1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide) (PubChem CID 163927172) has the molecular formula C71H76F6N14O16S3 and a molecular weight of 1591.66 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide).

Molecular Properties

• Compound Name: 1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)
• PubChem CID: 163927172
• Molecular Formula: C71H76F6N14O16S3
• Molecular Weight: 1591.66 g/mol
• Exact Mass: 1590.46
• IUPAC Name: 1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)
• SMILES: COC(=O)[C@@H]1C[C@H](N)CN(C(=O)OC(C)(C)C)C1.COC(=O)[C@@H]1C[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(-c4ccccc4)c4nc(-c5c(C)noc5C)ccc34)n2)CN(C(=O)OC(C)(C)C)C1.Cc1noc(C)c1-c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)cn(-c3ccccc3)c2n1.O=S=O.O=S=O
• InChI: InChI=1S/C35H36F3N7O5.C24H18F3N5O3S.C12H22N2O4.2O2S/c1-19-28(20(2)50-43-19)27-13-12-24-25(18-45(30(24)41-27)23-10-8-7-9-11-23)29-26(35(36,37)38)15-39-32(42-29)40-22-14-21(31(46)48-6)16-44(17-22)33(47)49-34(3,4)5;1-13-20(14(2)35-31-13)19-10-9-16-17(12-32(22(16)29-19)15-7-5-4-6-8-15)21-18(24(25,26)27)11-28-23(30-21)36(3,33)34;1-12(2,3)18-11(16)14-6-8(10(15)17-4)5-9(13)7-14;2*1-3-2/h7-13,15,18,21-22H,14,16-17H2,1-6H3,(H,39,40,42);4-12H,1-3H3;8-9H,5-7,13H2,1-4H3;;/t21-,22+;;8-,9+;;/m1.1../s1
• InChIKey: RFMUEISDZUJJER-YGMLXYGRSA-N
• XLogP: 11.56
• TPSA: 391.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 11
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1591.66
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)?

The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide) (CID 163927172) is 1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide).

What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)?

The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide) is COC(=O)[C@@H]1C[C@H](N)CN(C(=O)OC(C)(C)C)C1.COC(=O)[C@@H]1C[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(-c4ccccc4)c4nc(-c5c(C)noc5C)ccc34)n2)CN(C(=O)OC(C)(C)C)C1.Cc1noc(C)c1-c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)cn(-c3ccccc3)c2n1.O=S=O.O=S=O.

What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)?

The InChIKey is RFMUEISDZUJJER-YGMLXYGRSA-N. The full InChI is InChI=1S/C35H36F3N7O5.C24H18F3N5O3S.C12H22N2O4.2O2S/c1-19-28(20(2)50-43-19)27-13-12-24-25(18-45(30(24)41-27)23-10-8-7-9-11-23)29-26(35(36,37)38)15-39-32(42-29)40-22-14-21(31(46)48-6)16-44(17-22)33(47)49-34(3,4)5;1-13-20(14(2)35-31-13)19-10-9-16-17(12-32(22(16)29-19)15-7-5-4-6-8-15)21-18(24(25,26)27)11-28-23(30-21)36(3,33)34;1-12(2,3)18-11(16)14-6-8(10(15)17-4)5-9(13)7-14;2*1-3-2/h7-13,15,18,21-22H,14,16-17H2,1-6H3,(H,39,40,42);4-12H,1-3H3;8-9H,5-7,13H2,1-4H3;;/t21-,22+;;8-,9+;;/m1.1../s1.

What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)?

1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide) has a molecular weight of 1591.66 g/mol, XLogP of 11.56, 11 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide) is sourced from PubChem (CID 163927172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).