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

C27H26FN5O3S — CID 158680490

IUPAC5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1ccc(S(=O)(=O)N2CC=C(c3cnc(CCc4c(F)ccc5c4CCO5)n4cnnc34)CC2)cc1
InChIInChI=1S/C27H26FN5O3S/c1-18-2-4-20(5-3-18)37(34,35)32-13-10-19(11-14-32)23-16-29-26(33-17-30-31-27(23)33)9-6-21-22-12-15-36-25(22)8-7-24(21)28/h2-5,7-8,10,16-17H,6,9,11-15H2,1H3
InChIKeyNHWUVNHLWIVZLQ-UHFFFAOYSA-N
MW519.60 g/mol
LogP3.77
Rot. Bonds6

About 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-[1-(4-methylphenyl)sulfonyl-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-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 158680490) has the molecular formula C27H26FN5O3S and a molecular weight of 519.60 g/mol. Its IUPAC name is 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-[1-(4-methylphenyl)sulfonyl-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-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID158680490
Molecular FormulaC27H26FN5O3S
Molecular Weight519.60 g/mol
Exact Mass519.17
IUPAC Name5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1ccc(S(=O)(=O)N2CC=C(c3cnc(CCc4c(F)ccc5c4CCO5)n4cnnc34)CC2)cc1
InChIInChI=1S/C27H26FN5O3S/c1-18-2-4-20(5-3-18)37(34,35)32-13-10-19(11-14-32)23-16-29-26(33-17-30-31-27(23)33)9-6-21-22-12-15-36-25(22)8-7-24(21)28/h2-5,7-8,10,16-17H,6,9,11-15H2,1H3
InChIKeyNHWUVNHLWIVZLQ-UHFFFAOYSA-N
XLogP3.77
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
4-[6-[4-[2-(1-Pyrrolidinyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-naphthalenesulfonamide
CID 118664894
(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
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
N-[4-[[3-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide
CID 59662372
(6R)-9-fluoro-16-methanesulfonyl-13-oxa-2,16,20,21,24-pentaazapentacyclo[16.5.2.02,6.07,12.021,25]-pentacosa-1(24),7,9,11,18(25),19,22-heptaene
CID 86691738
4-[5-(7-Cyclopentylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzenesulfonamide
CID 90224613
US9580437, Example 5
CID 121412535
US9580437, Example 33
CID 121432831

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-[1-(4-methylphenyl)sulfonyl-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-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidine (CID 158680490) is 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-[1-(4-methylphenyl)sulfonyl-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-(4-methylphenyl)sulfonyl-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-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidine is Cc1ccc(S(=O)(=O)N2CC=C(c3cnc(CCc4c(F)ccc5c4CCO5)n4cnnc34)CC2)cc1.
What is the InChIKey of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is NHWUVNHLWIVZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O3S/c1-18-2-4-20(5-3-18)37(34,35)32-13-10-19(11-14-32)23-16-29-26(33-17-30-31-27(23)33)9-6-21-22-12-15-36-25(22)8-7-24(21)28/h2-5,7-8,10,16-17H,6,9,11-15H2,1H3.
What are the key properties of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-[1-(4-methylphenyl)sulfonyl-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-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 519.60 g/mol, XLogP of 3.77, 6 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-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 158680490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).