(5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane

C22H27FN2O3S — CID 66837559

IUPAC(5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(F)CN1CC2C(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)[C@@H]2C1
InChIInChI=1S/C22H27FN2O3S/c1-22(2,23)14-25-11-18-19(12-25)20(18)13-28-16-6-9-21(24-10-16)15-4-7-17(8-5-15)29(3,26)27/h4-10,18-20H,11-14H2,1-3H3/t18-,19?,20?/m1/s1
InChIKeyFRAXMYGIPYJFPW-XEVCZEQESA-N
MW418.53 g/mol
LogP3.46
Rot. Bonds7

About (5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane

(5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 66837559) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is (5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane
PubChem CID66837559
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC Name(5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(F)CN1CC2C(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)[C@@H]2C1
InChIInChI=1S/C22H27FN2O3S/c1-22(2,23)14-25-11-18-19(12-25)20(18)13-28-16-6-9-21(24-10-16)15-4-7-17(8-5-15)29(3,26)27/h4-10,18-20H,11-14H2,1-3H3/t18-,19?,20?/m1/s1
InChIKeyFRAXMYGIPYJFPW-XEVCZEQESA-N
XLogP3.46
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane (CID 66837559) is (5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane is CC(C)(F)CN1CC2C(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)[C@@H]2C1.
What is the InChIKey of (5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is FRAXMYGIPYJFPW-XEVCZEQESA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-22(2,23)14-25-11-18-19(12-25)20(18)13-28-16-6-9-21(24-10-16)15-4-7-17(8-5-15)29(3,26)27/h4-10,18-20H,11-14H2,1-3H3/t18-,19?,20?/m1/s1.
What are the key properties of (5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane?
(5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 418.53 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 66837559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).