8-[4-[(2R)-2-methyl-4-(trideuteriomethoxy)piperidin-1-yl]-1-[1-(oxan-2-yl)pyrazol-3-yl]-3-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane

C28H36F3N7O3 — CID 177313345

About 8-[4-[(2R)-2-methyl-4-(trideuteriomethoxy)piperidin-1-yl]-1-[1-(oxan-2-yl)pyrazol-3-yl]-3-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane

8-[4-[(2R)-2-methyl-4-(trideuteriomethoxy)piperidin-1-yl]-1-[1-(oxan-2-yl)pyrazol-3-yl]-3-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane (PubChem CID 177313345) has the molecular formula C28H36F3N7O3 and a molecular weight of 578.65 g/mol. Its IUPAC name is 8-[4-[(2R)-2-methyl-4-(trideuteriomethoxy)piperidin-1-yl]-1-[1-(oxan-2-yl)pyrazol-3-yl]-3-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane.

Molecular Properties

• Compound Name: 8-[4-[(2R)-2-methyl-4-(trideuteriomethoxy)piperidin-1-yl]-1-[1-(oxan-2-yl)pyrazol-3-yl]-3-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane
• PubChem CID: 177313345
• Molecular Formula: C28H36F3N7O3
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.30
• IUPAC Name: 8-[4-[(2R)-2-methyl-4-(trideuteriomethoxy)piperidin-1-yl]-1-[1-(oxan-2-yl)pyrazol-3-yl]-3-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane
• SMILES: [2H]C([2H])([2H])OC1CCN(c2cc(N3C4CCC3COC4)nc3c2c(C(F)(F)F)nn3-c2ccn(C3CCCCO3)n2)[C@H](C)C1
• InChI: InChI=1S/C28H36F3N7O3/c1-17-13-20(39-2)8-10-35(17)21-14-23(37-18-6-7-19(37)16-40-15-18)32-27-25(21)26(28(29,30)31)34-38(27)22-9-11-36(33-22)24-5-3-4-12-41-24/h9,11,14,17-20,24H,3-8,10,12-13,15-16H2,1-2H3/t17-,18?,19?,20?,24?/m1/s1/i2D3
• InChIKey: KEJQKLVELXKFFM-AQCAVHIZSA-N
• XLogP: 4.71
• TPSA: 82.70 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(2R)-2-methyl-4-(trideuteriomethoxy)piperidin-1-yl]-1-[1-(oxan-2-yl)pyrazol-3-yl]-3-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane?

The IUPAC name of 8-[4-[(2R)-2-methyl-4-(trideuteriomethoxy)piperidin-1-yl]-1-[1-(oxan-2-yl)pyrazol-3-yl]-3-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane (CID 177313345) is 8-[4-[(2R)-2-methyl-4-(trideuteriomethoxy)piperidin-1-yl]-1-[1-(oxan-2-yl)pyrazol-3-yl]-3-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane.

What is the SMILES notation for 8-[4-[(2R)-2-methyl-4-(trideuteriomethoxy)piperidin-1-yl]-1-[1-(oxan-2-yl)pyrazol-3-yl]-3-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane?

The canonical SMILES for 8-[4-[(2R)-2-methyl-4-(trideuteriomethoxy)piperidin-1-yl]-1-[1-(oxan-2-yl)pyrazol-3-yl]-3-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane is [2H]C([2H])([2H])OC1CCN(c2cc(N3C4CCC3COC4)nc3c2c(C(F)(F)F)nn3-c2ccn(C3CCCCO3)n2)[C@H](C)C1.

What is the InChIKey of 8-[4-[(2R)-2-methyl-4-(trideuteriomethoxy)piperidin-1-yl]-1-[1-(oxan-2-yl)pyrazol-3-yl]-3-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane?

The InChIKey is KEJQKLVELXKFFM-AQCAVHIZSA-N. The full InChI is InChI=1S/C28H36F3N7O3/c1-17-13-20(39-2)8-10-35(17)21-14-23(37-18-6-7-19(37)16-40-15-18)32-27-25(21)26(28(29,30)31)34-38(27)22-9-11-36(33-22)24-5-3-4-12-41-24/h9,11,14,17-20,24H,3-8,10,12-13,15-16H2,1-2H3/t17-,18?,19?,20?,24?/m1/s1/i2D3.

What are the key properties of 8-[4-[(2R)-2-methyl-4-(trideuteriomethoxy)piperidin-1-yl]-1-[1-(oxan-2-yl)pyrazol-3-yl]-3-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane?

8-[4-[(2R)-2-methyl-4-(trideuteriomethoxy)piperidin-1-yl]-1-[1-(oxan-2-yl)pyrazol-3-yl]-3-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane has a molecular weight of 578.65 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[(2R)-2-methyl-4-(trideuteriomethoxy)piperidin-1-yl]-1-[1-(oxan-2-yl)pyrazol-3-yl]-3-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 177313345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).