5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine

C22H19FN4O3S — CID 157367181

IUPAC5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)cc1
InChIInChI=1S/C22H19FN4O3S/c1-31(28,29)15-4-2-14(3-5-15)18-12-24-21(27-13-25-26-22(18)27)9-6-16-17-10-11-30-20(17)8-7-19(16)23/h2-5,7-8,12-13H,6,9-11H2,1H3
InChIKeyBJIBXVROTVKXRU-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.05
Rot. Bonds5

About 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine

5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 157367181) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID157367181
Molecular FormulaC22H19FN4O3S
Molecular Weight438.48 g/mol
Exact Mass438.12
IUPAC Name5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)cc1
InChIInChI=1S/C22H19FN4O3S/c1-31(28,29)15-4-2-14(3-5-15)18-12-24-21(27-13-25-26-22(18)27)9-6-16-17-10-11-30-20(17)8-7-19(16)23/h2-5,7-8,12-13H,6,9-11H2,1H3
InChIKeyBJIBXVROTVKXRU-UHFFFAOYSA-N
XLogP3.05
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Darigabat
CID 76287260
4-(2-{3-[3-(Thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy}ethyl)morpholine
CID 5329448
US9580437, Example 11
CID 121432925
7-cyclohexyl-6-[4-(3-methylsulfonylphenoxy)phenyl]-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15958027
Dimethyl(3-{4-[3-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy}propyl)amine
CID 5329449
Benzyl(2-methoxyethyl)(2-{4-[3-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy}ethyl)amine
CID 5329451
US9580437, Example 12
CID 121433042
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-8-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 168268908
8-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 168271957
1-[1-(4-Fluoro-benzyl)-piperidin-4-yl]-4-(4-methanesulfonyl-phenoxy)-1H-pyrazolo[3,4-d]-pyrimidine
CID 57965034
7-Ethyl-4-[4-fluoro-3-(2-methoxy-4-propan-2-ylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine
CID 90218012
7-Ethyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine
CID 90218025

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine (CID 157367181) is 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine is CS(=O)(=O)c1ccc(-c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)cc1.
What is the InChIKey of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is BJIBXVROTVKXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c1-31(28,29)15-4-2-14(3-5-15)18-12-24-21(27-13-25-26-22(18)27)9-6-16-17-10-11-30-20(17)8-7-19(16)23/h2-5,7-8,12-13H,6,9-11H2,1H3.
What are the key properties of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 438.48 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 157367181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).