3-[3-[[(2S,3R)-1-(azetidine-1-carbonyl)-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidin-2-yl]methyl]-2-fluorophenyl]-5-methylpyridazine

C22H27F3N6O3S — CID 154617573

IUPAC3-[3-[[(2S,3R)-1-(azetidine-1-carbonyl)-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidin-2-yl]methyl]-2-fluorophenyl]-5-methylpyridazine
SMILESCc1cnnc(-c2cccc(C[C@H]3[C@@H](NS(=O)(=O)N(C)C)C(F)(F)CN3C(=O)N3CCC3)c2F)c1
InChIInChI=1S/C22H27F3N6O3S/c1-14-10-17(27-26-12-14)16-7-4-6-15(19(16)23)11-18-20(28-35(33,34)29(2)3)22(24,25)13-31(18)21(32)30-8-5-9-30/h4,6-7,10,12,18,20,28H,5,8-9,11,13H2,1-3H3/t18-,20+/m0/s1
InChIKeyFJCLOWIHKCARJL-AZUAARDMSA-N
MW512.56 g/mol
LogP2.04
Rot. Bonds6

About 3-[3-[[(2S,3R)-1-(azetidine-1-carbonyl)-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidin-2-yl]methyl]-2-fluorophenyl]-5-methylpyridazine

3-[3-[[(2S,3R)-1-(azetidine-1-carbonyl)-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidin-2-yl]methyl]-2-fluorophenyl]-5-methylpyridazine (PubChem CID 154617573) has the molecular formula C22H27F3N6O3S and a molecular weight of 512.56 g/mol. Its IUPAC name is 3-[3-[[(2S,3R)-1-(azetidine-1-carbonyl)-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidin-2-yl]methyl]-2-fluorophenyl]-5-methylpyridazine.

Molecular Properties

Compound Name3-[3-[[(2S,3R)-1-(azetidine-1-carbonyl)-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidin-2-yl]methyl]-2-fluorophenyl]-5-methylpyridazine
PubChem CID154617573
Molecular FormulaC22H27F3N6O3S
Molecular Weight512.56 g/mol
Exact Mass512.18
IUPAC Name3-[3-[[(2S,3R)-1-(azetidine-1-carbonyl)-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidin-2-yl]methyl]-2-fluorophenyl]-5-methylpyridazine
SMILESCc1cnnc(-c2cccc(C[C@H]3[C@@H](NS(=O)(=O)N(C)C)C(F)(F)CN3C(=O)N3CCC3)c2F)c1
InChIInChI=1S/C22H27F3N6O3S/c1-14-10-17(27-26-12-14)16-7-4-6-15(19(16)23)11-18-20(28-35(33,34)29(2)3)22(24,25)13-31(18)21(32)30-8-5-9-30/h4,6-7,10,12,18,20,28H,5,8-9,11,13H2,1-3H3/t18-,20+/m0/s1
InChIKeyFJCLOWIHKCARJL-AZUAARDMSA-N
XLogP2.04
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3R)-1-(azetidine-1-carbonyl)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide
CID 154616987
(2S,3R)-3-(dimethylsulfamoylamino)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid
CID 155025705
(2S,3R)-3-(dimethylsulfamoylamino)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]-N-methoxy-N-methylpyrrolidine-1-carboxamide
CID 154617331
N-[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(4-methyl-2-pyridinyl)phenyl]methyl]-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617203
N-[(2S,3R)-2-[[3-[3-(difluoromethyl)phenyl]-2-fluorophenyl]methyl]-4,4-difluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617317
ethyl (2S,3R)-3-(ethylsulfonylamino)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 154617358
tert-butyl (6S,7S)-7-(dimethylsulfamoylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 162749754
N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[(2S)-oxetane-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 154617133
N-[(2S,3R)-1-(cyclobutanecarbonyl)-2-[[3-[3-(difluoromethyl)phenyl]-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide
CID 154617280
N-[(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617032
N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 137461531
N-[(6S,7S)-5-(3,3-difluoroazetidine-1-carbonyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036785

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2S,3R)-1-(azetidine-1-carbonyl)-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidin-2-yl]methyl]-2-fluorophenyl]-5-methylpyridazine?
The IUPAC name of 3-[3-[[(2S,3R)-1-(azetidine-1-carbonyl)-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidin-2-yl]methyl]-2-fluorophenyl]-5-methylpyridazine (CID 154617573) is 3-[3-[[(2S,3R)-1-(azetidine-1-carbonyl)-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidin-2-yl]methyl]-2-fluorophenyl]-5-methylpyridazine.
What is the SMILES notation for 3-[3-[[(2S,3R)-1-(azetidine-1-carbonyl)-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidin-2-yl]methyl]-2-fluorophenyl]-5-methylpyridazine?
The canonical SMILES for 3-[3-[[(2S,3R)-1-(azetidine-1-carbonyl)-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidin-2-yl]methyl]-2-fluorophenyl]-5-methylpyridazine is Cc1cnnc(-c2cccc(C[C@H]3[C@@H](NS(=O)(=O)N(C)C)C(F)(F)CN3C(=O)N3CCC3)c2F)c1.
What is the InChIKey of 3-[3-[[(2S,3R)-1-(azetidine-1-carbonyl)-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidin-2-yl]methyl]-2-fluorophenyl]-5-methylpyridazine?
The InChIKey is FJCLOWIHKCARJL-AZUAARDMSA-N. The full InChI is InChI=1S/C22H27F3N6O3S/c1-14-10-17(27-26-12-14)16-7-4-6-15(19(16)23)11-18-20(28-35(33,34)29(2)3)22(24,25)13-31(18)21(32)30-8-5-9-30/h4,6-7,10,12,18,20,28H,5,8-9,11,13H2,1-3H3/t18-,20+/m0/s1.
What are the key properties of 3-[3-[[(2S,3R)-1-(azetidine-1-carbonyl)-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidin-2-yl]methyl]-2-fluorophenyl]-5-methylpyridazine?
3-[3-[[(2S,3R)-1-(azetidine-1-carbonyl)-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidin-2-yl]methyl]-2-fluorophenyl]-5-methylpyridazine has a molecular weight of 512.56 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2S,3R)-1-(azetidine-1-carbonyl)-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidin-2-yl]methyl]-2-fluorophenyl]-5-methylpyridazine is sourced from PubChem (CID 154617573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).