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

C22H24FN5O3S — CID 158008852

IUPAC8-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCCS(=O)(=O)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C22H24FN5O3S/c1-2-32(29,30)27-10-7-15(8-11-27)18-13-24-21(28-14-25-26-22(18)28)6-3-16-17-9-12-31-20(17)5-4-19(16)23/h4-5,7,13-14H,2-3,6,8-12H2,1H3
InChIKeyZGPQDMRKQQVMIP-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.42
Rot. Bonds6

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

8-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 158008852) has the molecular formula C22H24FN5O3S and a molecular weight of 457.53 g/mol. Its IUPAC name is 8-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name8-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID158008852
Molecular FormulaC22H24FN5O3S
Molecular Weight457.53 g/mol
Exact Mass457.16
IUPAC Name8-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCCS(=O)(=O)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C22H24FN5O3S/c1-2-32(29,30)27-10-7-15(8-11-27)18-13-24-21(28-14-25-26-22(18)28)6-3-16-17-9-12-31-20(17)5-4-19(16)23/h4-5,7,13-14H,2-3,6,8-12H2,1H3
InChIKeyZGPQDMRKQQVMIP-UHFFFAOYSA-N
XLogP2.42
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[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
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
US9580437, Example 44
CID 121412518
US9580437, Example 16
CID 121432827
US9580437, Example 17
CID 121432828
US9580437, Example 57
CID 121432869
US9580437, Example 167
CID 121432883
US9580437, Example 10
CID 121412539
Trk-IN-12
CID 163196402

Frequently Asked Questions

What is the IUPAC name of 8-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 8-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine (CID 158008852) is 8-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 8-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 8-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine is CCS(=O)(=O)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.
What is the InChIKey of 8-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is ZGPQDMRKQQVMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3S/c1-2-32(29,30)27-10-7-15(8-11-27)18-13-24-21(28-14-25-26-22(18)28)6-3-16-17-9-12-31-20(17)5-4-19(16)23/h4-5,7,13-14H,2-3,6,8-12H2,1H3.
What are the key properties of 8-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine?
8-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 457.53 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 158008852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).