5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine

C21H22FN5O3S — CID 157299699

IUPAC5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCS(=O)(=O)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C21H22FN5O3S/c1-31(28,29)26-9-6-14(7-10-26)17-12-23-20(27-13-24-25-21(17)27)5-2-15-16-8-11-30-19(16)4-3-18(15)22/h3-4,6,12-13H,2,5,7-11H2,1H3
InChIKeyKALFSTOTEJNCFF-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.03
Rot. Bonds5

About 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine

5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 157299699) has the molecular formula C21H22FN5O3S and a molecular weight of 443.50 g/mol. Its IUPAC name is 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID157299699
Molecular FormulaC21H22FN5O3S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC Name5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCS(=O)(=O)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C21H22FN5O3S/c1-31(28,29)26-9-6-14(7-10-26)17-12-23-20(27-13-24-25-21(17)27)5-2-15-16-8-11-30-19(16)4-3-18(15)22/h3-4,6,12-13H,2,5,7-11H2,1H3
InChIKeyKALFSTOTEJNCFF-UHFFFAOYSA-N
XLogP2.03
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine with MolForge

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Related Compounds

Mak-683
CID 121412508
US9580437, Example 11
CID 121432925
US9580437, Example 12
CID 121433042
5-[(2R)-2-[2-(2,2-difluoroethoxy)-5-fluorophenyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine
CID 166632138
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
1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 168270399
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
7-[(R)-2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-[1,2,4]-triazolo[1,5-a]pyrimidine
CID 46842838
US9580437, Example 44
CID 121412518
US9580437, Example 16
CID 121432827
US9580437, Example 17
CID 121432828
US9580437, Example 57
CID 121432869

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-[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-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine (CID 157299699) is 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-[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-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-[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-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine is CS(=O)(=O)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.
What is the InChIKey of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is KALFSTOTEJNCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3S/c1-31(28,29)26-9-6-14(7-10-26)17-12-23-20(27-13-24-25-21(17)27)5-2-15-16-8-11-30-19(16)4-3-18(15)22/h3-4,6,12-13H,2,5,7-11H2,1H3.
What are the key properties of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine?
5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 443.50 g/mol, XLogP of 2.03, 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-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 157299699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).