3,3-difluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide

C15H23F2N5O3S — CID 174324889

IUPAC3,3-difluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide
SMILESCOC[C@@H]1CN(c2cccnn2)CC[C@@H]1NS(=O)(=O)N1CCC(F)(F)C1
InChIInChI=1S/C15H23F2N5O3S/c1-25-10-12-9-21(14-3-2-6-18-19-14)7-4-13(12)20-26(23,24)22-8-5-15(16,17)11-22/h2-3,6,12-13,20H,4-5,7-11H2,1H3/t12-,13-/m0/s1
InChIKeyILTLVVGKUIAQBG-STQMWFEESA-N
MW391.44 g/mol
LogP0.49
Rot. Bonds6

About 3,3-difluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide

3,3-difluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide (PubChem CID 174324889) has the molecular formula C15H23F2N5O3S and a molecular weight of 391.44 g/mol. Its IUPAC name is 3,3-difluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name3,3-difluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide
PubChem CID174324889
Molecular FormulaC15H23F2N5O3S
Molecular Weight391.44 g/mol
Exact Mass391.15
IUPAC Name3,3-difluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide
SMILESCOC[C@@H]1CN(c2cccnn2)CC[C@@H]1NS(=O)(=O)N1CCC(F)(F)C1
InChIInChI=1S/C15H23F2N5O3S/c1-25-10-12-9-21(14-3-2-6-18-19-14)7-4-13(12)20-26(23,24)22-8-5-15(16,17)11-22/h2-3,6,12-13,20H,4-5,7-11H2,1H3/t12-,13-/m0/s1
InChIKeyILTLVVGKUIAQBG-STQMWFEESA-N
XLogP0.49
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]-3-(trifluoromethyl)azetidine-1-sulfonamide
CID 174324844
3-(difluoromethyl)-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]azetidine-1-sulfonamide
CID 174324847
3-(fluoromethyl)-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]azetidine-1-sulfonamide
CID 174324888
3-[4-[[2-Fluoroethyl(methyl)sulfamoyl]amino]-3-(methoxymethyl)piperidin-1-yl]pyridazine
CID 174325147
N-[3-(hydroxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]sulfamoyl fluoride
CID 174325398
N-[(2R)-5-(methoxymethyl)-2-methyl-1-pyridazin-3-ylpiperidin-4-yl]sulfamoyl fluoride
CID 174325482
1,1,1-trifluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide
CID 174326044
3-fluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]azetidine-1-sulfonamide
CID 174326130
N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-(oxan-4-yl)propan-2-amine
CID 128969452
(2S)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-(oxan-4-yl)propan-2-amine
CID 129330766
(2R)-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-(oxan-4-yl)propan-2-amine
CID 129330767
3-[(3R,4S)-4-[[cyclopropyl(methyl)sulfamoyl]amino]-3-(methoxymethyl)piperidin-1-yl]pyridazine
CID 174324752

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide?
The IUPAC name of 3,3-difluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide (CID 174324889) is 3,3-difluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for 3,3-difluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide?
The canonical SMILES for 3,3-difluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide is COC[C@@H]1CN(c2cccnn2)CC[C@@H]1NS(=O)(=O)N1CCC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide?
The InChIKey is ILTLVVGKUIAQBG-STQMWFEESA-N. The full InChI is InChI=1S/C15H23F2N5O3S/c1-25-10-12-9-21(14-3-2-6-18-19-14)7-4-13(12)20-26(23,24)22-8-5-15(16,17)11-22/h2-3,6,12-13,20H,4-5,7-11H2,1H3/t12-,13-/m0/s1.
What are the key properties of 3,3-difluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide?
3,3-difluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide has a molecular weight of 391.44 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 174324889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).