4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide

C22H27F3N8O4 — CID 126683934

About 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide

4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide (PubChem CID 126683934) has the molecular formula C22H27F3N8O4 and a molecular weight of 524.50 g/mol. Its IUPAC name is 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide
• PubChem CID: 126683934
• Molecular Formula: C22H27F3N8O4
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.21
• IUPAC Name: 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide
• SMILES: COC[C@@H](C)Oc1nc(C(=O)N[C@H](CO)C(F)(F)F)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1
• InChI: InChI=1S/C22H27F3N8O4/c1-12(11-36-2)37-21-29-18(19(35)27-15(10-34)22(23,24)25)28-20(30-21)33-8-5-13(6-9-33)16-14-4-3-7-26-17(14)32-31-16/h3-4,7,12-13,15,34H,5-6,8-11H2,1-2H3,(H,27,35)(H,26,31,32)/t12-,15-/m1/s1
• InChIKey: QCOKDKUGWPLOBK-IUODEOHRSA-N
• XLogP: 1.59
• TPSA: 151.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide?

The IUPAC name of 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide (CID 126683934) is 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide.

What is the SMILES notation for 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide?

The canonical SMILES for 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide is COC[C@@H](C)Oc1nc(C(=O)N[C@H](CO)C(F)(F)F)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1.

What is the InChIKey of 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide?

The InChIKey is QCOKDKUGWPLOBK-IUODEOHRSA-N. The full InChI is InChI=1S/C22H27F3N8O4/c1-12(11-36-2)37-21-29-18(19(35)27-15(10-34)22(23,24)25)28-20(30-21)33-8-5-13(6-9-33)16-14-4-3-7-26-17(14)32-31-16/h3-4,7,12-13,15,34H,5-6,8-11H2,1-2H3,(H,27,35)(H,26,31,32)/t12-,15-/m1/s1.

What are the key properties of 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide?

4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide has a molecular weight of 524.50 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 126683934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).