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

C71H68F6N14O10S3 — CID 163571294

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

(3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol;4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 163571294) has the molecular formula C71H68F6N14O10S3 and a molecular weight of 1487.60 g/mol. Its IUPAC name is (3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol;4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: (3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol;4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 163571294
• Molecular Formula: C71H68F6N14O10S3
• Molecular Weight: 1487.60 g/mol
• Exact Mass: 1486.43
• IUPAC Name: (3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol;4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(Cc5ccccc5)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.Cc1noc(C)c1-c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.N[C@H]1C[C@@H](O)CN(Cc2ccccc2)C1
• InChI: InChI=1S/C35H32F3N7O4S.C24H18F3N5O5S2.C12H18N2O/c1-21-31(22(2)49-43-21)30-14-13-27-28(20-45(33(27)41-30)50(47,48)26-11-7-4-8-12-26)32-29(35(36,37)38)16-39-34(42-32)40-24-15-25(46)19-44(18-24)17-23-9-5-3-6-10-23;1-13-20(14(2)37-31-13)19-10-9-16-17(21-18(24(25,26)27)11-28-23(30-21)38(3,33)34)12-32(22(16)29-19)39(35,36)15-7-5-4-6-8-15;13-11-6-12(15)9-14(8-11)7-10-4-2-1-3-5-10/h3-14,16,20,24-25,46H,15,17-19H2,1-2H3,(H,39,40,42);4-12H,1-3H3;1-5,11-12,15H,6-9,13H2/t24-,25+;;11-,12+/m0.0/s1
• InChIKey: FZOJKVSAZIVHNN-NDKBKZDWSA-N
• XLogP: 11.07
• TPSA: 326.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1487.60
LogP ≤ 5	11.07
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)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol;4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of (3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol;4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 163571294) is (3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol;4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

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

The canonical SMILES for (3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol;4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(Cc5ccccc5)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.Cc1noc(C)c1-c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)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)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol;4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is FZOJKVSAZIVHNN-NDKBKZDWSA-N. The full InChI is InChI=1S/C35H32F3N7O4S.C24H18F3N5O5S2.C12H18N2O/c1-21-31(22(2)49-43-21)30-14-13-27-28(20-45(33(27)41-30)50(47,48)26-11-7-4-8-12-26)32-29(35(36,37)38)16-39-34(42-32)40-24-15-25(46)19-44(18-24)17-23-9-5-3-6-10-23;1-13-20(14(2)37-31-13)19-10-9-16-17(21-18(24(25,26)27)11-28-23(30-21)38(3,33)34)12-32(22(16)29-19)39(35,36)15-7-5-4-6-8-15;13-11-6-12(15)9-14(8-11)7-10-4-2-1-3-5-10/h3-14,16,20,24-25,46H,15,17-19H2,1-2H3,(H,39,40,42);4-12H,1-3H3;1-5,11-12,15H,6-9,13H2/t24-,25+;;11-,12+/m0.0/s1.

What are the key properties of (3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol;4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

(3R,5S)-5-amino-1-benzylpiperidin-3-ol;(3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol;4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 1487.60 g/mol, XLogP of 11.07, 15 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)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol;4-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 163571294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).