tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine

C55H66F6N16O8S — CID 163531347

About tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine

tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine (PubChem CID 163531347) has the molecular formula C55H66F6N16O8S and a molecular weight of 1225.29 g/mol. Its IUPAC name is tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine
• PubChem CID: 163531347
• Molecular Formula: C55H66F6N16O8S
• Molecular Weight: 1225.29 g/mol
• Exact Mass: 1224.49
• IUPAC Name: tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H](N)C1.[C-]#[N+]c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1.[C-]#[N+]c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1
• InChI: InChI=1S/C27H31F3N8O3.C18H15F3N6O3S.C10H20N2O2/c1-26(2,3)41-25(39)37-12-7-8-16(15-37)33-24-32-14-18(27(28,29)30)22(35-24)21-17-10-11-19(31-4)34-23(17)38(36-21)20-9-5-6-13-40-20;1-22-12-7-6-10-14(26-27(16(10)24-12)13-5-3-4-8-30-13)15-11(18(19,20)21)9-23-17(25-15)31(2,28)29;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12/h10-11,14,16,20H,5-9,12-13,15H2,1-3H3,(H,32,33,35);6-7,9,13H,3-5,8H2,2H3;8H,4-7,11H2,1-3H3/t16-,20?;;8-/m0.0/s1
• InChIKey: DTGIAGIIWSJEKB-ZQCZNGFOSA-N
• XLogP: 10.87
• TPSA: 271.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 7
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.29
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine?

The IUPAC name of tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine (CID 163531347) is tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine.

What is the SMILES notation for tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine?

The canonical SMILES for tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine is CC(C)(C)OC(=O)N1CCC[C@H](N)C1.[C-]#[N+]c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1.[C-]#[N+]c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1.

What is the InChIKey of tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine?

The InChIKey is DTGIAGIIWSJEKB-ZQCZNGFOSA-N. The full InChI is InChI=1S/C27H31F3N8O3.C18H15F3N6O3S.C10H20N2O2/c1-26(2,3)41-25(39)37-12-7-8-16(15-37)33-24-32-14-18(27(28,29)30)22(35-24)21-17-10-11-19(31-4)34-23(17)38(36-21)20-9-5-6-13-40-20;1-22-12-7-6-10-14(26-27(16(10)24-12)13-5-3-4-8-30-13)15-11(18(19,20)21)9-23-17(25-15)31(2,28)29;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12/h10-11,14,16,20H,5-9,12-13,15H2,1-3H3,(H,32,33,35);6-7,9,13H,3-5,8H2,2H3;8H,4-7,11H2,1-3H3/t16-,20?;;8-/m0.0/s1.

What are the key properties of tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine?

tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine has a molecular weight of 1225.29 g/mol, XLogP of 10.87, 7 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-isocyano-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 163531347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).