3-[(3R,4S)-4-(dipropylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine

C28H42FN5O3S — CID 170638388

IUPAC3-[(3R,4S)-4-(dipropylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine
SMILESCCCN(CCC)S(=O)(=O)N[C@H]1CCN(c2cccnn2)C[C@H]1COC1CCC(c2cccc(F)c2)CC1
InChIInChI=1S/C28H42FN5O3S/c1-3-16-34(17-4-2)38(35,36)32-27-14-18-33(28-9-6-15-30-31-28)20-24(27)21-37-26-12-10-22(11-13-26)23-7-5-8-25(29)19-23/h5-9,15,19,22,24,26-27,32H,3-4,10-14,16-18,20-21H2,1-2H3/t22?,24-,26?,27-/m0/s1
InChIKeyMQMFCUVIJHCNAA-PQLJTPAWSA-N
MW547.74 g/mol
LogP4.51
Rot. Bonds12

About 3-[(3R,4S)-4-(dipropylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine

3-[(3R,4S)-4-(dipropylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine (PubChem CID 170638388) has the molecular formula C28H42FN5O3S and a molecular weight of 547.74 g/mol. Its IUPAC name is 3-[(3R,4S)-4-(dipropylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine.

Molecular Properties

Compound Name3-[(3R,4S)-4-(dipropylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine
PubChem CID170638388
Molecular FormulaC28H42FN5O3S
Molecular Weight547.74 g/mol
Exact Mass547.30
IUPAC Name3-[(3R,4S)-4-(dipropylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine
SMILESCCCN(CCC)S(=O)(=O)N[C@H]1CCN(c2cccnn2)C[C@H]1COC1CCC(c2cccc(F)c2)CC1
InChIInChI=1S/C28H42FN5O3S/c1-3-16-34(17-4-2)38(35,36)32-27-14-18-33(28-9-6-15-30-31-28)20-24(27)21-37-26-12-10-22(11-13-26)23-7-5-8-25(29)19-23/h5-9,15,19,22,24,26-27,32H,3-4,10-14,16-18,20-21H2,1-2H3/t22?,24-,26?,27-/m0/s1
InChIKeyMQMFCUVIJHCNAA-PQLJTPAWSA-N
XLogP4.51
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.74
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3R,4S)-4-[[cyclopropyl(methyl)sulfamoyl]amino]-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine
CID 170638345
(3R,4S)-N-(ethylsulfamoyl)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-amine
CID 174324986
(4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-(methylsulfamoyl)-1-pyridazin-3-ylpiperidin-4-amine
CID 176822259
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-(diethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]piperidin-1-yl]pyridazine
CID 176822177
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
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
1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(7-fluoro-1-methylindazol-5-yl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide
CID 170638630

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-4-(dipropylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine?
The IUPAC name of 3-[(3R,4S)-4-(dipropylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine (CID 170638388) is 3-[(3R,4S)-4-(dipropylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine.
What is the SMILES notation for 3-[(3R,4S)-4-(dipropylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine?
The canonical SMILES for 3-[(3R,4S)-4-(dipropylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine is CCCN(CCC)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-(dipropylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine?
The InChIKey is MQMFCUVIJHCNAA-PQLJTPAWSA-N. The full InChI is InChI=1S/C28H42FN5O3S/c1-3-16-34(17-4-2)38(35,36)32-27-14-18-33(28-9-6-15-30-31-28)20-24(27)21-37-26-12-10-22(11-13-26)23-7-5-8-25(29)19-23/h5-9,15,19,22,24,26-27,32H,3-4,10-14,16-18,20-21H2,1-2H3/t22?,24-,26?,27-/m0/s1.
What are the key properties of 3-[(3R,4S)-4-(dipropylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine?
3-[(3R,4S)-4-(dipropylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine has a molecular weight of 547.74 g/mol, XLogP of 4.51, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-4-(dipropylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine is sourced from PubChem (CID 170638388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).