8-(1-cyclopropylsulfonyl-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

C23H24FN5O3S — CID 157432509

IUPAC8-(1-cyclopropylsulfonyl-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
SMILESO=S(=O)(C1CC1)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C23H24FN5O3S/c24-20-4-5-21-18(9-12-32-21)17(20)3-6-22-25-13-19(23-27-26-14-29(22)23)15-7-10-28(11-8-15)33(30,31)16-1-2-16/h4-5,7,13-14,16H,1-3,6,8-12H2
InChIKeyVGPCOGNYYBQHGR-UHFFFAOYSA-N
MW469.54 g/mol
LogP2.56
Rot. Bonds6

About 8-(1-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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 157432509) has the molecular formula C23H24FN5O3S and a molecular weight of 469.54 g/mol. Its IUPAC name is 8-(1-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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 CID157432509
Molecular FormulaC23H24FN5O3S
Molecular Weight469.54 g/mol
Exact Mass469.16
IUPAC Name8-(1-cyclopropylsulfonyl-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
SMILESO=S(=O)(C1CC1)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C23H24FN5O3S/c24-20-4-5-21-18(9-12-32-21)17(20)3-6-22-25-13-19(23-27-26-14-29(22)23)15-7-10-28(11-8-15)33(30,31)16-1-2-16/h4-5,7,13-14,16H,1-3,6,8-12H2
InChIKeyVGPCOGNYYBQHGR-UHFFFAOYSA-N
XLogP2.56
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-(1-cyclopropylsulfonyl-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

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
Trk-IN-12
CID 163196402
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-phenoxy-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 164610998
(11S)-13-ethylsulfonyl-6-fluoro-2,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 166626151
6-Fluoro-2-methyl-13-methylsulfonyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 166629553
(11S)-6-fluoro-2,11-dimethyl-13-methylsulfonyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 166630937
13-Ethylsulfonyl-6-fluoro-2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 166634393

Frequently Asked Questions

What is the IUPAC name of 8-(1-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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 157432509) is 8-(1-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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 O=S(=O)(C1CC1)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.
What is the InChIKey of 8-(1-cyclopropylsulfonyl-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 VGPCOGNYYBQHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3S/c24-20-4-5-21-18(9-12-32-21)17(20)3-6-22-25-13-19(23-27-26-14-29(22)23)15-7-10-28(11-8-15)33(30,31)16-1-2-16/h4-5,7,13-14,16H,1-3,6,8-12H2.
What are the key properties of 8-(1-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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 469.54 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-cyclopropylsulfonyl-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 157432509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).