(4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-(methylsulfamoyl)-1-pyridazin-3-ylpiperidin-4-amine

C23H32FN5O3S — CID 176822259

IUPAC(4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-(methylsulfamoyl)-1-pyridazin-3-ylpiperidin-4-amine
SMILESCNS(=O)(=O)N[C@H]1CCN(c2cccnn2)CC1COC1CCC(c2cccc(F)c2)CC1
InChIInChI=1S/C23H32FN5O3S/c1-25-33(30,31)28-22-11-13-29(23-6-3-12-26-27-23)15-19(22)16-32-21-9-7-17(8-10-21)18-4-2-5-20(24)14-18/h2-6,12,14,17,19,21-22,25,28H,7-11,13,15-16H2,1H3/t17?,19?,21?,22-/m0/s1
InChIKeyIASFQXRFZVNZCZ-YMPVSJOXSA-N
MW477.61 g/mol
LogP2.61
Rot. Bonds8

About (4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-(methylsulfamoyl)-1-pyridazin-3-ylpiperidin-4-amine

(4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-(methylsulfamoyl)-1-pyridazin-3-ylpiperidin-4-amine (PubChem CID 176822259) has the molecular formula C23H32FN5O3S and a molecular weight of 477.61 g/mol. Its IUPAC name is (4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-(methylsulfamoyl)-1-pyridazin-3-ylpiperidin-4-amine.

Molecular Properties

Compound Name(4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-(methylsulfamoyl)-1-pyridazin-3-ylpiperidin-4-amine
PubChem CID176822259
Molecular FormulaC23H32FN5O3S
Molecular Weight477.61 g/mol
Exact Mass477.22
IUPAC Name(4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-(methylsulfamoyl)-1-pyridazin-3-ylpiperidin-4-amine
SMILESCNS(=O)(=O)N[C@H]1CCN(c2cccnn2)CC1COC1CCC(c2cccc(F)c2)CC1
InChIInChI=1S/C23H32FN5O3S/c1-25-33(30,31)28-22-11-13-29(23-6-3-12-26-27-23)15-19(22)16-32-21-9-7-17(8-10-21)18-4-2-5-20(24)14-18/h2-6,12,14,17,19,21-22,25,28H,7-11,13,15-16H2,1H3/t17?,19?,21?,22-/m0/s1
InChIKeyIASFQXRFZVNZCZ-YMPVSJOXSA-N
XLogP2.61
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-N-(ethylsulfamoyl)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-amine
CID 174324986
1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide
CID 170638313
3-[(3R,4S)-4-[[cyclopropyl(methyl)sulfamoyl]amino]-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine
CID 170638345
3-[(3R,4S)-4-(dipropylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine
CID 170638388
N-[(3R)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide
CID 167125922
N-[(4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide
CID 164799406
3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanyl]-1-pyridazin-3-ylpiperidin-4-amine
CID 170638331
N-cyclobutylsulfanyl-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-amine;ethane;N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]ethanesulfinamide
CID 170638415
3-[(3R,4S)-4-(diethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]piperidin-1-yl]pyridazine
CID 176822177
N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide
CID 176822178
1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(7-fluoro-1-methylindazol-5-yl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide
CID 170638630
N-[3-[[4-(3-methylphenyl)cyclohexyl]oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide
CID 167125804

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-(methylsulfamoyl)-1-pyridazin-3-ylpiperidin-4-amine?
The IUPAC name of (4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-(methylsulfamoyl)-1-pyridazin-3-ylpiperidin-4-amine (CID 176822259) is (4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-(methylsulfamoyl)-1-pyridazin-3-ylpiperidin-4-amine.
What is the SMILES notation for (4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-(methylsulfamoyl)-1-pyridazin-3-ylpiperidin-4-amine?
The canonical SMILES for (4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-(methylsulfamoyl)-1-pyridazin-3-ylpiperidin-4-amine is CNS(=O)(=O)N[C@H]1CCN(c2cccnn2)CC1COC1CCC(c2cccc(F)c2)CC1.
What is the InChIKey of (4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-(methylsulfamoyl)-1-pyridazin-3-ylpiperidin-4-amine?
The InChIKey is IASFQXRFZVNZCZ-YMPVSJOXSA-N. The full InChI is InChI=1S/C23H32FN5O3S/c1-25-33(30,31)28-22-11-13-29(23-6-3-12-26-27-23)15-19(22)16-32-21-9-7-17(8-10-21)18-4-2-5-20(24)14-18/h2-6,12,14,17,19,21-22,25,28H,7-11,13,15-16H2,1H3/t17?,19?,21?,22-/m0/s1.
What are the key properties of (4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-(methylsulfamoyl)-1-pyridazin-3-ylpiperidin-4-amine?
(4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-(methylsulfamoyl)-1-pyridazin-3-ylpiperidin-4-amine has a molecular weight of 477.61 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-(methylsulfamoyl)-1-pyridazin-3-ylpiperidin-4-amine is sourced from PubChem (CID 176822259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).