5-[2-[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid

C17H21N5O4S — CID 124948268

IUPAC5-[2-[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
SMILESCc1cc(-c2cncc(C(=O)O)c2)nc([C@@H]2CCN(S(=O)(=O)N(C)C)C2)n1
InChIInChI=1S/C17H21N5O4S/c1-11-6-15(13-7-14(17(23)24)9-18-8-13)20-16(19-11)12-4-5-22(10-12)27(25,26)21(2)3/h6-9,12H,4-5,10H2,1-3H3,(H,23,24)/t12-/m1/s1
InChIKeyCLTFMFKBEKXEGC-GFCCVEGCSA-N
MW391.45 g/mol
LogP1.14
Rot. Bonds5

About 5-[2-[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid

5-[2-[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid (PubChem CID 124948268) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 5-[2-[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
PubChem CID124948268
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Name5-[2-[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
SMILESCc1cc(-c2cncc(C(=O)O)c2)nc([C@@H]2CCN(S(=O)(=O)N(C)C)C2)n1
InChIInChI=1S/C17H21N5O4S/c1-11-6-15(13-7-14(17(23)24)9-18-8-13)20-16(19-11)12-4-5-22(10-12)27(25,26)21(2)3/h6-9,12H,4-5,10H2,1-3H3,(H,23,24)/t12-/m1/s1
InChIKeyCLTFMFKBEKXEGC-GFCCVEGCSA-N
XLogP1.14
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 124992100
5-[6-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 124940879
5-[2-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110120505
5-[2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 124981317
5-[6-[[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110133790
3-[6-[1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid
CID 110120298
4-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 110112211
3-(4-chloro-6-methylpyrimidin-2-yl)-N,N-dimethylpiperidine-1-sulfonamide
CID 175662645
N,N-dimethyl-4-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)piperidine-1-sulfonamide
CID 92617323
5-[2-(1-acetylpiperidin-2-yl)-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110133765
N,N-dimethyl-4-(6-methylpyrazin-2-yl)piperidine-1-sulfonamide
CID 95845148
(3S)-N,N-dimethyl-3-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]pyrrolidine-1-sulfonamide
CID 95842363

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid (CID 124948268) is 5-[2-[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid is Cc1cc(-c2cncc(C(=O)O)c2)nc([C@@H]2CCN(S(=O)(=O)N(C)C)C2)n1.
What is the InChIKey of 5-[2-[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid?
The InChIKey is CLTFMFKBEKXEGC-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-11-6-15(13-7-14(17(23)24)9-18-8-13)20-16(19-11)12-4-5-22(10-12)27(25,26)21(2)3/h6-9,12H,4-5,10H2,1-3H3,(H,23,24)/t12-/m1/s1.
What are the key properties of 5-[2-[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid?
5-[2-[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid has a molecular weight of 391.45 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3R)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 124948268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).