3-[(3R,4S)-4-[[cyclopropyl(methyl)sulfamoyl]amino]-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine

C26H36FN5O3S — CID 170638345

IUPAC3-[(3R,4S)-4-[[cyclopropyl(methyl)sulfamoyl]amino]-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine
SMILESCN(C1CC1)S(=O)(=O)N[C@H]1CCN(c2cccnn2)C[C@H]1COC1CCC(c2cccc(F)c2)CC1
InChIInChI=1S/C26H36FN5O3S/c1-31(23-9-10-23)36(33,34)30-25-13-15-32(26-6-3-14-28-29-26)17-21(25)18-35-24-11-7-19(8-12-24)20-4-2-5-22(27)16-20/h2-6,14,16,19,21,23-25,30H,7-13,15,17-18H2,1H3/t19?,21-,24?,25-/m0/s1
InChIKeyBSDGJUZTKPAGAR-JAFKXMBJSA-N
MW517.67 g/mol
LogP3.48
Rot. Bonds9

About 3-[(3R,4S)-4-[[cyclopropyl(methyl)sulfamoyl]amino]-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine

3-[(3R,4S)-4-[[cyclopropyl(methyl)sulfamoyl]amino]-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine (PubChem CID 170638345) has the molecular formula C26H36FN5O3S and a molecular weight of 517.67 g/mol. Its IUPAC name is 3-[(3R,4S)-4-[[cyclopropyl(methyl)sulfamoyl]amino]-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine.

Molecular Properties

Compound Name3-[(3R,4S)-4-[[cyclopropyl(methyl)sulfamoyl]amino]-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine
PubChem CID170638345
Molecular FormulaC26H36FN5O3S
Molecular Weight517.67 g/mol
Exact Mass517.25
IUPAC Name3-[(3R,4S)-4-[[cyclopropyl(methyl)sulfamoyl]amino]-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine
SMILESCN(C1CC1)S(=O)(=O)N[C@H]1CCN(c2cccnn2)C[C@H]1COC1CCC(c2cccc(F)c2)CC1
InChIInChI=1S/C26H36FN5O3S/c1-31(23-9-10-23)36(33,34)30-25-13-15-32(26-6-3-14-28-29-26)17-21(25)18-35-24-11-7-19(8-12-24)20-4-2-5-22(27)16-20/h2-6,14,16,19,21,23-25,30H,7-13,15,17-18H2,1H3/t19?,21-,24?,25-/m0/s1
InChIKeyBSDGJUZTKPAGAR-JAFKXMBJSA-N
XLogP3.48
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3R,4S)-4-(dipropylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine
CID 170638388
(4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-(methylsulfamoyl)-1-pyridazin-3-ylpiperidin-4-amine
CID 176822259
(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
N-[(3R)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide
CID 167125922
3-[(3R,4S)-4-(diethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]piperidin-1-yl]pyridazine
CID 176822177
N-[(4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide
CID 164799406
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-[[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
3-(dimethylamino)-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]azetidine-1-sulfonamide
CID 176822217
N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide
CID 176822178
1-benzyl-4-(dimethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine
CID 170638454

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-4-[[cyclopropyl(methyl)sulfamoyl]amino]-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine?
The IUPAC name of 3-[(3R,4S)-4-[[cyclopropyl(methyl)sulfamoyl]amino]-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine (CID 170638345) is 3-[(3R,4S)-4-[[cyclopropyl(methyl)sulfamoyl]amino]-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine.
What is the SMILES notation for 3-[(3R,4S)-4-[[cyclopropyl(methyl)sulfamoyl]amino]-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine?
The canonical SMILES for 3-[(3R,4S)-4-[[cyclopropyl(methyl)sulfamoyl]amino]-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine is CN(C1CC1)S(=O)(=O)N[C@H]1CCN(c2cccnn2)C[C@H]1COC1CCC(c2cccc(F)c2)CC1.
What is the InChIKey of 3-[(3R,4S)-4-[[cyclopropyl(methyl)sulfamoyl]amino]-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine?
The InChIKey is BSDGJUZTKPAGAR-JAFKXMBJSA-N. The full InChI is InChI=1S/C26H36FN5O3S/c1-31(23-9-10-23)36(33,34)30-25-13-15-32(26-6-3-14-28-29-26)17-21(25)18-35-24-11-7-19(8-12-24)20-4-2-5-22(27)16-20/h2-6,14,16,19,21,23-25,30H,7-13,15,17-18H2,1H3/t19?,21-,24?,25-/m0/s1.
What are the key properties of 3-[(3R,4S)-4-[[cyclopropyl(methyl)sulfamoyl]amino]-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine?
3-[(3R,4S)-4-[[cyclopropyl(methyl)sulfamoyl]amino]-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine has a molecular weight of 517.67 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-4-[[cyclopropyl(methyl)sulfamoyl]amino]-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine is sourced from PubChem (CID 170638345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).