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

C26H36FN5O3S — CID 176822178

IUPACN-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide
SMILESO=S(=O)(N[C@H]1CCN(c2cccnn2)C[C@H]1OCC1CCC(c2cccc(F)c2)CC1)N1CCCC1
InChIInChI=1S/C26H36FN5O3S/c27-23-6-3-5-22(17-23)21-10-8-20(9-11-21)19-35-25-18-31(26-7-4-13-28-29-26)16-12-24(25)30-36(33,34)32-14-1-2-15-32/h3-7,13,17,20-21,24-25,30H,1-2,8-12,14-16,18-19H2/t20?,21?,24-,25+/m0/s1
InChIKeyUSRHFCIPQZSPQX-JNNLDFGZSA-N
MW517.67 g/mol
LogP3.48
Rot. Bonds8

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

N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide (PubChem CID 176822178) has the molecular formula C26H36FN5O3S and a molecular weight of 517.67 g/mol. Its IUPAC name is N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide
PubChem CID176822178
Molecular FormulaC26H36FN5O3S
Molecular Weight517.67 g/mol
Exact Mass517.25
IUPAC NameN-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide
SMILESO=S(=O)(N[C@H]1CCN(c2cccnn2)C[C@H]1OCC1CCC(c2cccc(F)c2)CC1)N1CCCC1
InChIInChI=1S/C26H36FN5O3S/c27-23-6-3-5-22(17-23)21-10-8-20(9-11-21)19-35-25-18-31(26-7-4-13-28-29-26)16-12-24(25)30-36(33,34)32-14-1-2-15-32/h3-7,13,17,20-21,24-25,30H,1-2,8-12,14-16,18-19H2/t20?,21?,24-,25+/m0/s1
InChIKeyUSRHFCIPQZSPQX-JNNLDFGZSA-N
XLogP3.48
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
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-(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]-2-oxa-6-azaspiro[3.3]heptane-6-sulfonamide
CID 176822195
3-[(3R,4S)-4-(diethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]piperidin-1-yl]pyridazine
CID 176822177
1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide
CID 170638313
(4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-(methylsulfamoyl)-1-pyridazin-3-ylpiperidin-4-amine
CID 176822259
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
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-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
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 N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide?
The IUPAC name of N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide (CID 176822178) is N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide?
The canonical SMILES for N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide is O=S(=O)(N[C@H]1CCN(c2cccnn2)C[C@H]1OCC1CCC(c2cccc(F)c2)CC1)N1CCCC1.
What is the InChIKey of N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide?
The InChIKey is USRHFCIPQZSPQX-JNNLDFGZSA-N. The full InChI is InChI=1S/C26H36FN5O3S/c27-23-6-3-5-22(17-23)21-10-8-20(9-11-21)19-35-25-18-31(26-7-4-13-28-29-26)16-12-24(25)30-36(33,34)32-14-1-2-15-32/h3-7,13,17,20-21,24-25,30H,1-2,8-12,14-16,18-19H2/t20?,21?,24-,25+/m0/s1.
What are the key properties of N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide?
N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide has a molecular weight of 517.67 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 176822178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).