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

C23H28F3N7OS — CID 177313323

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

8-[4-[(2R)-2-methyl-4-methylsulfanylpiperidin-1-yl]-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane (PubChem CID 177313323) has the molecular formula C23H28F3N7OS and a molecular weight of 507.59 g/mol. Its IUPAC name is 8-[4-[(2R)-2-methyl-4-methylsulfanylpiperidin-1-yl]-1-(1H-pyrazol-5-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-methylsulfanylpiperidin-1-yl]-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane
• PubChem CID: 177313323
• Molecular Formula: C23H28F3N7OS
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.20
• IUPAC Name: 8-[4-[(2R)-2-methyl-4-methylsulfanylpiperidin-1-yl]-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane
• SMILES: CSC1CCN(c2cc(N3C4CCC3COC4)nc3c2c(C(F)(F)F)nn3-c2ccn[nH]2)[C@H](C)C1
• InChI: InChI=1S/C23H28F3N7OS/c1-13-9-16(35-2)6-8-31(13)17-10-19(32-14-3-4-15(32)12-34-11-14)28-22-20(17)21(23(24,25)26)30-33(22)18-5-7-27-29-18/h5,7,10,13-16H,3-4,6,8-9,11-12H2,1-2H3,(H,27,29)/t13-,14?,15?,16?/m1/s1
• InChIKey: XAEREQMWFOPYPJ-JYLOXXHMSA-N
• XLogP: 4.25
• TPSA: 75.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(2R)-2-methyl-4-methylsulfanylpiperidin-1-yl]-1-(1H-pyrazol-5-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-methylsulfanylpiperidin-1-yl]-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane (CID 177313323) is 8-[4-[(2R)-2-methyl-4-methylsulfanylpiperidin-1-yl]-1-(1H-pyrazol-5-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-methylsulfanylpiperidin-1-yl]-1-(1H-pyrazol-5-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-methylsulfanylpiperidin-1-yl]-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane is CSC1CCN(c2cc(N3C4CCC3COC4)nc3c2c(C(F)(F)F)nn3-c2ccn[nH]2)[C@H](C)C1.

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

The InChIKey is XAEREQMWFOPYPJ-JYLOXXHMSA-N. The full InChI is InChI=1S/C23H28F3N7OS/c1-13-9-16(35-2)6-8-31(13)17-10-19(32-14-3-4-15(32)12-34-11-14)28-22-20(17)21(23(24,25)26)30-33(22)18-5-7-27-29-18/h5,7,10,13-16H,3-4,6,8-9,11-12H2,1-2H3,(H,27,29)/t13-,14?,15?,16?/m1/s1.

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

8-[4-[(2R)-2-methyl-4-methylsulfanylpiperidin-1-yl]-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane has a molecular weight of 507.59 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[(2R)-2-methyl-4-methylsulfanylpiperidin-1-yl]-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 177313323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).