N-[1-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propyl]-2-methylpropane-2-sulfinamide

C23H30FN3O2S — CID 170337375

IUPACN-[1-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propyl]-2-methylpropane-2-sulfinamide
SMILESCCC(NS(=O)C(C)(C)C)c1cc(OC2[C@H]3CNC[C@@H]23)nc(-c2ccc(F)cc2)c1
InChIInChI=1S/C23H30FN3O2S/c1-5-19(27-30(28)23(2,3)4)15-10-20(14-6-8-16(24)9-7-14)26-21(11-15)29-22-17-12-25-13-18(17)22/h6-11,17-19,22,25,27H,5,12-13H2,1-4H3/t17-,18+,19?,22?,30?
InChIKeyUHOZEVRZEFPCIC-BVYUADEQSA-N
MW431.58 g/mol
LogP3.99
Rot. Bonds7

About N-[1-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propyl]-2-methylpropane-2-sulfinamide

N-[1-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propyl]-2-methylpropane-2-sulfinamide (PubChem CID 170337375) has the molecular formula C23H30FN3O2S and a molecular weight of 431.58 g/mol. Its IUPAC name is N-[1-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propyl]-2-methylpropane-2-sulfinamide
PubChem CID170337375
Molecular FormulaC23H30FN3O2S
Molecular Weight431.58 g/mol
Exact Mass431.20
IUPAC NameN-[1-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propyl]-2-methylpropane-2-sulfinamide
SMILESCCC(NS(=O)C(C)(C)C)c1cc(OC2[C@H]3CNC[C@@H]23)nc(-c2ccc(F)cc2)c1
InChIInChI=1S/C23H30FN3O2S/c1-5-19(27-30(28)23(2,3)4)15-10-20(14-6-8-16(24)9-7-14)26-21(11-15)29-22-17-12-25-13-18(17)22/h6-11,17-19,22,25,27H,5,12-13H2,1-4H3/t17-,18+,19?,22?,30?
InChIKeyUHOZEVRZEFPCIC-BVYUADEQSA-N
XLogP3.99
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[1-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propyl]-2-methylpropane-2-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propyl]-2-methylpropane-2-sulfinamide (CID 170337375) is N-[1-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propyl]-2-methylpropane-2-sulfinamide is CCC(NS(=O)C(C)(C)C)c1cc(OC2[C@H]3CNC[C@@H]23)nc(-c2ccc(F)cc2)c1.
What is the InChIKey of N-[1-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propyl]-2-methylpropane-2-sulfinamide?
The InChIKey is UHOZEVRZEFPCIC-BVYUADEQSA-N. The full InChI is InChI=1S/C23H30FN3O2S/c1-5-19(27-30(28)23(2,3)4)15-10-20(14-6-8-16(24)9-7-14)26-21(11-15)29-22-17-12-25-13-18(17)22/h6-11,17-19,22,25,27H,5,12-13H2,1-4H3/t17-,18+,19?,22?,30?.
What are the key properties of N-[1-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propyl]-2-methylpropane-2-sulfinamide?
N-[1-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propyl]-2-methylpropane-2-sulfinamide has a molecular weight of 431.58 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 170337375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).