tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexan-1-ol

C53H59F6N15O7 — CID 163823097

About tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexan-1-ol

tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 163823097) has the molecular formula C53H59F6N15O7 and a molecular weight of 1132.14 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexan-1-ol
• PubChem CID: 163823097
• Molecular Formula: C53H59F6N15O7
• Molecular Weight: 1132.14 g/mol
• Exact Mass: 1131.46
• IUPAC Name: tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexan-1-ol
• SMILES: Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CCC[C@H](O)C4)ncc3C(F)(F)F)[nH]nc2n1.Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1
• InChI: InChI=1S/C31H37F3N8O5.C22H22F3N7O2/c1-16-24(17(2)47-40-16)22-10-9-20-25(39-42(27(20)37-22)23-8-6-7-11-45-23)26-21(31(32,33)34)13-35-28(38-26)36-18-12-19(43)15-41(14-18)29(44)46-30(3,4)5;1-10-17(11(2)34-32-10)16-7-6-14-18(30-31-20(14)28-16)19-15(22(23,24)25)9-26-21(29-19)27-12-4-3-5-13(33)8-12/h9-10,13,18-19,23,43H,6-8,11-12,14-15H2,1-5H3,(H,35,36,38);6-7,9,12-13,33H,3-5,8H2,1-2H3,(H,26,27,29)(H,28,30,31)/t18-,19+,23?;12-,13+/m01/s1
• InChIKey: NXCDFRUBJPQRAG-FNHWXVCVSA-N
• XLogP: 10.08
• TPSA: 279.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.14
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexan-1-ol?

The IUPAC name of tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 163823097) is tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexan-1-ol?

The canonical SMILES for tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexan-1-ol is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CCC[C@H](O)C4)ncc3C(F)(F)F)[nH]nc2n1.Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1.

What is the InChIKey of tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexan-1-ol?

The InChIKey is NXCDFRUBJPQRAG-FNHWXVCVSA-N. The full InChI is InChI=1S/C31H37F3N8O5.C22H22F3N7O2/c1-16-24(17(2)47-40-16)22-10-9-20-25(39-42(27(20)37-22)23-8-6-7-11-45-23)26-21(31(32,33)34)13-35-28(38-26)36-18-12-19(43)15-41(14-18)29(44)46-30(3,4)5;1-10-17(11(2)34-32-10)16-7-6-14-18(30-31-20(14)28-16)19-15(22(23,24)25)9-26-21(29-19)27-12-4-3-5-13(33)8-12/h9-10,13,18-19,23,43H,6-8,11-12,14-15H2,1-5H3,(H,35,36,38);6-7,9,12-13,33H,3-5,8H2,1-2H3,(H,26,27,29)(H,28,30,31)/t18-,19+,23?;12-,13+/m01/s1.

What are the key properties of tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexan-1-ol?

tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 1132.14 g/mol, XLogP of 10.08, 9 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 163823097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).