(3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-1,2-oxazole

C67H74F6N16O8S — CID 163615462

About (3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-1,2-oxazole

(3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-1,2-oxazole (PubChem CID 163615462) has the molecular formula C67H74F6N16O8S and a molecular weight of 1377.49 g/mol. Its IUPAC name is (3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-1,2-oxazole.

Molecular Properties

• Compound Name: (3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-1,2-oxazole
• PubChem CID: 163615462
• Molecular Formula: C67H74F6N16O8S
• Molecular Weight: 1377.49 g/mol
• Exact Mass: 1376.55
• IUPAC Name: (3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-1,2-oxazole
• SMILES: Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(Cc5ccccc5)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1.Cc1noc(C)c1-c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1.N[C@H]1C[C@@H](O)CN(Cc2ccccc2)C1
• InChI: InChI=1S/C33H35F3N8O3.C22H21F3N6O4S.C12H18N2O/c1-19-28(20(2)47-42-19)26-12-11-24-29(41-44(31(24)39-26)27-10-6-7-13-46-27)30-25(33(34,35)36)15-37-32(40-30)38-22-14-23(45)18-43(17-22)16-21-8-4-3-5-9-21;1-11-17(12(2)35-30-11)15-8-7-13-18(29-31(20(13)27-15)16-6-4-5-9-34-16)19-14(22(23,24)25)10-26-21(28-19)36(3,32)33;13-11-6-12(15)9-14(8-11)7-10-4-2-1-3-5-10/h3-5,8-9,11-12,15,22-23,27,45H,6-7,10,13-14,16-18H2,1-2H3,(H,37,38,40);7-8,10,16H,4-6,9H2,1-3H3;1-5,11-12,15H,6-9,13H2/t22-,23+,27?;;11-,12+/m0.0/s1
• InChIKey: HJPDQOKVLFNDLB-OZQAPJFGSA-N
• XLogP: 10.79
• TPSA: 302.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.49
LogP ≤ 5	10.79
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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-1,2-oxazole?

The IUPAC name of (3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-1,2-oxazole (CID 163615462) is (3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-1,2-oxazole.

What is the SMILES notation for (3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-1,2-oxazole?

The canonical SMILES for (3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-1,2-oxazole is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(Cc5ccccc5)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1.Cc1noc(C)c1-c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1.N[C@H]1C[C@@H](O)CN(Cc2ccccc2)C1.

What is the InChIKey of (3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-1,2-oxazole?

The InChIKey is HJPDQOKVLFNDLB-OZQAPJFGSA-N. The full InChI is InChI=1S/C33H35F3N8O3.C22H21F3N6O4S.C12H18N2O/c1-19-28(20(2)47-42-19)26-12-11-24-29(41-44(31(24)39-26)27-10-6-7-13-46-27)30-25(33(34,35)36)15-37-32(40-30)38-22-14-23(45)18-43(17-22)16-21-8-4-3-5-9-21;1-11-17(12(2)35-30-11)15-8-7-13-18(29-31(20(13)27-15)16-6-4-5-9-34-16)19-14(22(23,24)25)10-26-21(28-19)36(3,32)33;13-11-6-12(15)9-14(8-11)7-10-4-2-1-3-5-10/h3-5,8-9,11-12,15,22-23,27,45H,6-7,10,13-14,16-18H2,1-2H3,(H,37,38,40);7-8,10,16H,4-6,9H2,1-3H3;1-5,11-12,15H,6-9,13H2/t22-,23+,27?;;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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-1,2-oxazole?

(3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-1,2-oxazole has a molecular weight of 1377.49 g/mol, XLogP of 10.79, 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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol;3,5-dimethyl-4-[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-6-yl]-1,2-oxazole is sourced from PubChem (CID 163615462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).