N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide

C21H32N6O4S — CID 146287891

IUPACN-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide
SMILESCOc1cc(C[C@H]2CCN(C(C)c3cc(NC(C)=O)n(S(=O)(=O)N(C)C)n3)C2)cc(C)n1
InChIInChI=1S/C21H32N6O4S/c1-14-9-18(11-21(22-14)31-6)10-17-7-8-26(13-17)15(2)19-12-20(23-16(3)28)27(24-19)32(29,30)25(4)5/h9,11-12,15,17H,7-8,10,13H2,1-6H3,(H,23,28)/t15?,17-/m1/s1
InChIKeyLNYPFILEXLWDDT-OMOCHNIRSA-N
MW464.59 g/mol
LogP1.83
Rot. Bonds8

About N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide

N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide (PubChem CID 146287891) has the molecular formula C21H32N6O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide
PubChem CID146287891
Molecular FormulaC21H32N6O4S
Molecular Weight464.59 g/mol
Exact Mass464.22
IUPAC NameN-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide
SMILESCOc1cc(C[C@H]2CCN(C(C)c3cc(NC(C)=O)n(S(=O)(=O)N(C)C)n3)C2)cc(C)n1
InChIInChI=1S/C21H32N6O4S/c1-14-9-18(11-21(22-14)31-6)10-17-7-8-26(13-17)15(2)19-12-20(23-16(3)28)27(24-19)32(29,30)25(4)5/h9,11-12,15,17H,7-8,10,13H2,1-6H3,(H,23,28)/t15?,17-/m1/s1
InChIKeyLNYPFILEXLWDDT-OMOCHNIRSA-N
XLogP1.83
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-1-(dimethylsulfamoyl)pyrazol-5-yl]acetamide
CID 146288215
N-[5-[1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-1H-pyrazol-3-yl]acetamide
CID 162468301
5-[(1R)-1-[(3R)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine
CID 146285034
4-[[(3R)-1-[(1R)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-2-methoxy-6-methylpyridine
CID 146283795
4-[[(3S)-1-[(1S)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-2-methoxy-6-methylpyridine
CID 163887763
4-[[(3S)-1-[1-(6-methoxy-2-pyridinyl)ethyl]pyrrolidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine;sulfane
CID 161445999
5-fluoro-6-[(1R)-1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-2,3-dihydrofuro[2,3-b]pyridine
CID 146283789
5-fluoro-6-[(1S)-1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-2,3-dihydrofuro[2,3-b]pyridine;methane;sulfane
CID 159062093
4-[[(3R)-1-[1-(6-methoxy-3-pyridinyl)ethyl]piperidin-3-yl]methyl]-2,6-dimethylpyridine
CID 146287985
4-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide
CID 166765574
4-[[(3R)-1-[1-(5-ethoxy-1-methylpyrazol-3-yl)ethyl]piperidin-3-yl]methyl]-2,6-dimethylpyridine
CID 146288313
2-[(1R)-1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]ethyl]-6-methoxy-3-methylpyridine
CID 153376751

Frequently Asked Questions

What is the IUPAC name of N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide?
The IUPAC name of N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide (CID 146287891) is N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide.
What is the SMILES notation for N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide?
The canonical SMILES for N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide is COc1cc(C[C@H]2CCN(C(C)c3cc(NC(C)=O)n(S(=O)(=O)N(C)C)n3)C2)cc(C)n1.
What is the InChIKey of N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide?
The InChIKey is LNYPFILEXLWDDT-OMOCHNIRSA-N. The full InChI is InChI=1S/C21H32N6O4S/c1-14-9-18(11-21(22-14)31-6)10-17-7-8-26(13-17)15(2)19-12-20(23-16(3)28)27(24-19)32(29,30)25(4)5/h9,11-12,15,17H,7-8,10,13H2,1-6H3,(H,23,28)/t15?,17-/m1/s1.
What are the key properties of N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide?
N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide has a molecular weight of 464.59 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide is sourced from PubChem (CID 146287891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).