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

C23H28F3N7O3S — CID 177313367

IUPAC8-[4-[(2R)-2-methyl-4-methylsulfonylpiperidin-1-yl]-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane
SMILESC[C@@H]1CC(S(C)(=O)=O)CCN1c1cc(N2C3CCC2COC3)nc2c1c(C(F)(F)F)nn2-c1ccn[nH]1
InChIInChI=1S/C23H28F3N7O3S/c1-13-9-16(37(2,34)35)6-8-31(13)17-10-19(32-14-3-4-15(32)12-36-11-14)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
InChIKeyIZSXDBUHLDHWMX-JYLOXXHMSA-N
MW539.58 g/mol
LogP2.93
Rot. Bonds4

About 8-[4-[(2R)-2-methyl-4-methylsulfonylpiperidin-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-methylsulfonylpiperidin-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 177313367) has the molecular formula C23H28F3N7O3S and a molecular weight of 539.58 g/mol. Its IUPAC name is 8-[4-[(2R)-2-methyl-4-methylsulfonylpiperidin-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 Name8-[4-[(2R)-2-methyl-4-methylsulfonylpiperidin-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 CID177313367
Molecular FormulaC23H28F3N7O3S
Molecular Weight539.58 g/mol
Exact Mass539.19
IUPAC Name8-[4-[(2R)-2-methyl-4-methylsulfonylpiperidin-1-yl]-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane
SMILESC[C@@H]1CC(S(C)(=O)=O)CCN1c1cc(N2C3CCC2COC3)nc2c1c(C(F)(F)F)nn2-c1ccn[nH]1
InChIInChI=1S/C23H28F3N7O3S/c1-13-9-16(37(2,34)35)6-8-31(13)17-10-19(32-14-3-4-15(32)12-36-11-14)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
InChIKeyIZSXDBUHLDHWMX-JYLOXXHMSA-N
XLogP2.93
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(2R)-2-methyl-4-methylsulfonylpiperidin-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-methylsulfonylpiperidin-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 177313367) is 8-[4-[(2R)-2-methyl-4-methylsulfonylpiperidin-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-methylsulfonylpiperidin-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-methylsulfonylpiperidin-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 C[C@@H]1CC(S(C)(=O)=O)CCN1c1cc(N2C3CCC2COC3)nc2c1c(C(F)(F)F)nn2-c1ccn[nH]1.
What is the InChIKey of 8-[4-[(2R)-2-methyl-4-methylsulfonylpiperidin-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 IZSXDBUHLDHWMX-JYLOXXHMSA-N. The full InChI is InChI=1S/C23H28F3N7O3S/c1-13-9-16(37(2,34)35)6-8-31(13)17-10-19(32-14-3-4-15(32)12-36-11-14)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-methylsulfonylpiperidin-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-methylsulfonylpiperidin-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 539.58 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(2R)-2-methyl-4-methylsulfonylpiperidin-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 177313367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).