tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;methane

C50H57F6N17O5 — CID 163823442

About tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;methane

tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;methane (PubChem CID 163823442) has the molecular formula C50H57F6N17O5 and a molecular weight of 1090.11 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;methane.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;methane
• PubChem CID: 163823442
• Molecular Formula: C50H57F6N17O5
• Molecular Weight: 1090.11 g/mol
• Exact Mass: 1089.46
• IUPAC Name: tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;methane
• SMILES: C.Cc1nc(-c2ccc3c(-c4nc(NC5CCCCC5)ncc4C(F)(F)F)[nH]nc3n2)no1.Cc1nc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)ncc4C(F)(F)F)nn(C4CCCCO4)c3n2)no1
• InChI: InChI=1S/C29H34F3N9O4.C20H19F3N8O.CH4/c1-16-34-24(39-45-16)20-11-10-18-22(38-41(25(18)36-20)21-9-5-6-13-43-21)23-19(29(30,31)32)14-33-26(37-23)35-17-8-7-12-40(15-17)27(42)44-28(2,3)4;1-10-25-18(31-32-10)14-8-7-12-15(29-30-17(12)27-14)16-13(20(21,22)23)9-24-19(28-16)26-11-5-3-2-4-6-11;/h10-11,14,17,21H,5-9,12-13,15H2,1-4H3,(H,33,35,37);7-9,11H,2-6H2,1H3,(H,24,26,28)(H,27,29,30);1H4/t17-,21?;;/m0../s1
• InChIKey: NXJSWPKJMXVBAN-BTXBZZIISA-N
• XLogP: 10.95
• TPSA: 264.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.11
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;methane?

The IUPAC name of tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;methane (CID 163823442) is tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;methane.

What is the SMILES notation for tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;methane?

The canonical SMILES for tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;methane is C.Cc1nc(-c2ccc3c(-c4nc(NC5CCCCC5)ncc4C(F)(F)F)[nH]nc3n2)no1.Cc1nc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)ncc4C(F)(F)F)nn(C4CCCCO4)c3n2)no1.

What is the InChIKey of tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;methane?

The InChIKey is NXJSWPKJMXVBAN-BTXBZZIISA-N. The full InChI is InChI=1S/C29H34F3N9O4.C20H19F3N8O.CH4/c1-16-34-24(39-45-16)20-11-10-18-22(38-41(25(18)36-20)21-9-5-6-13-43-21)23-19(29(30,31)32)14-33-26(37-23)35-17-8-7-12-40(15-17)27(42)44-28(2,3)4;1-10-25-18(31-32-10)14-8-7-12-15(29-30-17(12)27-14)16-13(20(21,22)23)9-24-19(28-16)26-11-5-3-2-4-6-11;/h10-11,14,17,21H,5-9,12-13,15H2,1-4H3,(H,33,35,37);7-9,11H,2-6H2,1H3,(H,24,26,28)(H,27,29,30);1H4/t17-,21?;;/m0../s1.

What are the key properties of tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;methane?

tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;methane has a molecular weight of 1090.11 g/mol, XLogP of 10.95, 9 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;methane is sourced from PubChem (CID 163823442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).