(5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane

C21H30FN3O3S — CID 66837558

IUPAC(5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(F)CN1CC2C(COc3ccc(C4=CCN(S(C)(=O)=O)CC4)nc3)[C@@H]2C1
InChIInChI=1S/C21H30FN3O3S/c1-21(2,22)14-24-11-17-18(12-24)19(17)13-28-16-4-5-20(23-10-16)15-6-8-25(9-7-15)29(3,26)27/h4-6,10,17-19H,7-9,11-14H2,1-3H3/t17-,18?,19?/m1/s1
InChIKeyFBDLHXXBRNEYPA-LMDPOFIKSA-N
MW423.55 g/mol
LogP2.43
Rot. Bonds7

About (5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane

(5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 66837558) has the molecular formula C21H30FN3O3S and a molecular weight of 423.55 g/mol. Its IUPAC name is (5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane
PubChem CID66837558
Molecular FormulaC21H30FN3O3S
Molecular Weight423.55 g/mol
Exact Mass423.20
IUPAC Name(5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(F)CN1CC2C(COc3ccc(C4=CCN(S(C)(=O)=O)CC4)nc3)[C@@H]2C1
InChIInChI=1S/C21H30FN3O3S/c1-21(2,22)14-24-11-17-18(12-24)19(17)13-28-16-4-5-20(23-10-16)15-6-8-25(9-7-15)29(3,26)27/h4-6,10,17-19H,7-9,11-14H2,1-3H3/t17-,18?,19?/m1/s1
InChIKeyFBDLHXXBRNEYPA-LMDPOFIKSA-N
XLogP2.43
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane (CID 66837558) is (5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane is CC(C)(F)CN1CC2C(COc3ccc(C4=CCN(S(C)(=O)=O)CC4)nc3)[C@@H]2C1.
What is the InChIKey of (5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is FBDLHXXBRNEYPA-LMDPOFIKSA-N. The full InChI is InChI=1S/C21H30FN3O3S/c1-21(2,22)14-24-11-17-18(12-24)19(17)13-28-16-4-5-20(23-10-16)15-6-8-25(9-7-15)29(3,26)27/h4-6,10,17-19H,7-9,11-14H2,1-3H3/t17-,18?,19?/m1/s1.
What are the key properties of (5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane?
(5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 423.55 g/mol, XLogP of 2.43, 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-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 66837558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).