5-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid

C17H18FN3O5S — CID 129356264

IUPAC5-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
SMILESCc1cc(C)nc(O[C@@H]2CCN(S(=O)(=O)c3ccc(F)c(C(=O)O)c3)C2)n1
InChIInChI=1S/C17H18FN3O5S/c1-10-7-11(2)20-17(19-10)26-12-5-6-21(9-12)27(24,25)13-3-4-15(18)14(8-13)16(22)23/h3-4,7-8,12H,5-6,9H2,1-2H3,(H,22,23)/t12-/m1/s1
InChIKeyWIJBNHKYTIKBGY-GFCCVEGCSA-N
MW395.41 g/mol
LogP1.77
Rot. Bonds5

About 5-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid

5-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid (PubChem CID 129356264) has the molecular formula C17H18FN3O5S and a molecular weight of 395.41 g/mol. Its IUPAC name is 5-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
PubChem CID129356264
Molecular FormulaC17H18FN3O5S
Molecular Weight395.41 g/mol
Exact Mass395.10
IUPAC Name5-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
SMILESCc1cc(C)nc(O[C@@H]2CCN(S(=O)(=O)c3ccc(F)c(C(=O)O)c3)C2)n1
InChIInChI=1S/C17H18FN3O5S/c1-10-7-11(2)20-17(19-10)26-12-5-6-21(9-12)27(24,25)13-3-4-15(18)14(8-13)16(22)23/h3-4,7-8,12H,5-6,9H2,1-2H3,(H,22,23)/t12-/m1/s1
InChIKeyWIJBNHKYTIKBGY-GFCCVEGCSA-N
XLogP1.77
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]oxy-4,6-dimethylpyrimidine
CID 122258137
2-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine
CID 121017608
2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-4,6-dimethylpyrimidine
CID 129355041
4,6-dimethyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine
CID 122258159
5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid
CID 79188553
2-[1-(2,6-difluorophenyl)sulfonylpiperidin-3-yl]oxy-4,6-dimethylpyrimidine
CID 122258167
methyl N-[4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylphenyl]carbamate
CID 122258216
5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 124683086
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]oxy-4,6-dimethylpyrimidine
CID 122258128
4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylbenzonitrile
CID 122258202
2-fluoro-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 20506103
5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzoic acid
CID 43078608

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid?
The IUPAC name of 5-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid (CID 129356264) is 5-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid?
The canonical SMILES for 5-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid is Cc1cc(C)nc(O[C@@H]2CCN(S(=O)(=O)c3ccc(F)c(C(=O)O)c3)C2)n1.
What is the InChIKey of 5-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid?
The InChIKey is WIJBNHKYTIKBGY-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18FN3O5S/c1-10-7-11(2)20-17(19-10)26-12-5-6-21(9-12)27(24,25)13-3-4-15(18)14(8-13)16(22)23/h3-4,7-8,12H,5-6,9H2,1-2H3,(H,22,23)/t12-/m1/s1.
What are the key properties of 5-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid?
5-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid has a molecular weight of 395.41 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid is sourced from PubChem (CID 129356264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).