3-(dimethylamino)-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]azetidine-1-sulfonamide

C27H39FN6O3S — CID 176822217

IUPAC3-(dimethylamino)-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]azetidine-1-sulfonamide
SMILESCN(C)C1CN(S(=O)(=O)N[C@H]2CCN(c3cccnn3)C[C@H]2OCC2CCC(c3cccc(F)c3)CC2)C1
InChIInChI=1S/C27H39FN6O3S/c1-32(2)24-16-34(17-24)38(35,36)31-25-12-14-33(27-7-4-13-29-30-27)18-26(25)37-19-20-8-10-21(11-9-20)22-5-3-6-23(28)15-22/h3-7,13,15,20-21,24-26,31H,8-12,14,16-19H2,1-2H3/t20?,21?,25-,26+/m0/s1
InChIKeyLTECXIVFAFSNFJ-FTZAUHMMSA-N
MW546.71 g/mol
LogP2.63
Rot. Bonds9

About 3-(dimethylamino)-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]azetidine-1-sulfonamide

3-(dimethylamino)-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]azetidine-1-sulfonamide (PubChem CID 176822217) has the molecular formula C27H39FN6O3S and a molecular weight of 546.71 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]azetidine-1-sulfonamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]azetidine-1-sulfonamide
PubChem CID176822217
Molecular FormulaC27H39FN6O3S
Molecular Weight546.71 g/mol
Exact Mass546.28
IUPAC Name3-(dimethylamino)-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]azetidine-1-sulfonamide
SMILESCN(C)C1CN(S(=O)(=O)N[C@H]2CCN(c3cccnn3)C[C@H]2OCC2CCC(c3cccc(F)c3)CC2)C1
InChIInChI=1S/C27H39FN6O3S/c1-32(2)24-16-34(17-24)38(35,36)31-25-12-14-33(27-7-4-13-29-30-27)18-26(25)37-19-20-8-10-21(11-9-20)22-5-3-6-23(28)15-22/h3-7,13,15,20-21,24-26,31H,8-12,14,16-19H2,1-2H3/t20?,21?,25-,26+/m0/s1
InChIKeyLTECXIVFAFSNFJ-FTZAUHMMSA-N
XLogP2.63
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.71
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide
CID 176822178
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]-2-oxa-6-azaspiro[3.3]heptane-6-sulfonamide
CID 176822195
3-[(3R,4S)-4-[[cyclopropyl(methyl)sulfamoyl]amino]-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine
CID 170638345
(4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-(methylsulfamoyl)-1-pyridazin-3-ylpiperidin-4-amine
CID 176822259
3-[(3R,4S)-4-(dipropylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine
CID 170638388
(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-[[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
(3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-(dimethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]piperidine
CID 176822214
N-[(3S,4R)-1-(1-methylimidazol-4-yl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide
CID 176822211

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]azetidine-1-sulfonamide?
The IUPAC name of 3-(dimethylamino)-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]azetidine-1-sulfonamide (CID 176822217) is 3-(dimethylamino)-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]azetidine-1-sulfonamide.
What is the SMILES notation for 3-(dimethylamino)-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]azetidine-1-sulfonamide?
The canonical SMILES for 3-(dimethylamino)-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]azetidine-1-sulfonamide is CN(C)C1CN(S(=O)(=O)N[C@H]2CCN(c3cccnn3)C[C@H]2OCC2CCC(c3cccc(F)c3)CC2)C1.
What is the InChIKey of 3-(dimethylamino)-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]azetidine-1-sulfonamide?
The InChIKey is LTECXIVFAFSNFJ-FTZAUHMMSA-N. The full InChI is InChI=1S/C27H39FN6O3S/c1-32(2)24-16-34(17-24)38(35,36)31-25-12-14-33(27-7-4-13-29-30-27)18-26(25)37-19-20-8-10-21(11-9-20)22-5-3-6-23(28)15-22/h3-7,13,15,20-21,24-26,31H,8-12,14,16-19H2,1-2H3/t20?,21?,25-,26+/m0/s1.
What are the key properties of 3-(dimethylamino)-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]azetidine-1-sulfonamide?
3-(dimethylamino)-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]azetidine-1-sulfonamide has a molecular weight of 546.71 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]azetidine-1-sulfonamide is sourced from PubChem (CID 176822217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).