(3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3-methyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)

C69H64F6N14O10S3 — CID 163606836

About (3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3-methyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)

(3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3-methyl-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 163606836) has the molecular formula C69H64F6N14O10S3 and a molecular weight of 1459.55 g/mol. Its IUPAC name is (3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3-methyl-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: (3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3-methyl-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: 163606836
• Molecular Formula: C69H64F6N14O10S3
• Molecular Weight: 1459.55 g/mol
• Exact Mass: 1458.40
• IUPAC Name: (3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3-methyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)
• SMILES: Cc1nocc1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(Cc5ccccc5)C4)ncc3C(F)(F)F)cn(-c3ccccc3)c2n1.Cc1nocc1-c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)cn(-c3ccccc3)c2n1.N[C@H]1C[C@@H](O)CN(Cc2ccccc2)C1.O=S=O.O=S=O
• InChI: InChI=1S/C34H30F3N7O2.C23H16F3N5O3S.C12H18N2O.2O2S/c1-21-28(20-46-42-21)30-13-12-26-27(19-44(32(26)40-30)24-10-6-3-7-11-24)31-29(34(35,36)37)15-38-33(41-31)39-23-14-25(45)18-43(17-23)16-22-8-4-2-5-9-22;1-13-17(12-34-30-13)19-9-8-15-16(11-31(21(15)28-19)14-6-4-3-5-7-14)20-18(23(24,25)26)10-27-22(29-20)35(2,32)33;13-11-6-12(15)9-14(8-11)7-10-4-2-1-3-5-10;2*1-3-2/h2-13,15,19-20,23,25,45H,14,16-18H2,1H3,(H,38,39,41);3-12H,1-2H3;1-5,11-12,15H,6-9,13H2;;/t23-,25+;;11-,12+;;/m0.0../s1
• InChIKey: HCNHNMFOZUYJHP-GNOLMJFISA-N
• XLogP: 10.62
• TPSA: 326.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1459.55
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3-methyl-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 (3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3-methyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide) (CID 163606836) is (3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3-methyl-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 (3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3-methyl-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 (3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3-methyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide) is Cc1nocc1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(Cc5ccccc5)C4)ncc3C(F)(F)F)cn(-c3ccccc3)c2n1.Cc1nocc1-c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)cn(-c3ccccc3)c2n1.N[C@H]1C[C@@H](O)CN(Cc2ccccc2)C1.O=S=O.O=S=O.

What is the InChIKey of (3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3-methyl-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 HCNHNMFOZUYJHP-GNOLMJFISA-N. The full InChI is InChI=1S/C34H30F3N7O2.C23H16F3N5O3S.C12H18N2O.2O2S/c1-21-28(20-46-42-21)30-13-12-26-27(19-44(32(26)40-30)24-10-6-3-7-11-24)31-29(34(35,36)37)15-38-33(41-31)39-23-14-25(45)18-43(17-23)16-22-8-4-2-5-9-22;1-13-17(12-34-30-13)19-9-8-15-16(11-31(21(15)28-19)14-6-4-3-5-7-14)20-18(23(24,25)26)10-27-22(29-20)35(2,32)33;13-11-6-12(15)9-14(8-11)7-10-4-2-1-3-5-10;2*1-3-2/h2-13,15,19-20,23,25,45H,14,16-18H2,1H3,(H,38,39,41);3-12H,1-2H3;1-5,11-12,15H,6-9,13H2;;/t23-,25+;;11-,12+;;/m0.0../s1.

What are the key properties of (3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3-methyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)?

(3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3-methyl-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 1459.55 g/mol, XLogP of 10.62, 13 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-1-benzyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3-methyl-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 163606836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).