5-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide

C18H18F2N4O4S — CID 165395865

IUPAC5-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide
SMILESNS(=O)(=O)c1cc(-c2nc(N3CC(O)C3)nc3c2CCC3(F)F)cc2c1OCC2
InChIInChI=1S/C18H18F2N4O4S/c19-18(20)3-1-12-14(22-17(23-16(12)18)24-7-11(25)8-24)10-5-9-2-4-28-15(9)13(6-10)29(21,26)27/h5-6,11,25H,1-4,7-8H2,(H2,21,26,27)
InChIKeyUOXKCLMKPQNYIG-UHFFFAOYSA-N
MW424.43 g/mol
LogP0.94
Rot. Bonds3

About 5-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide

5-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide (PubChem CID 165395865) has the molecular formula C18H18F2N4O4S and a molecular weight of 424.43 g/mol. Its IUPAC name is 5-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide.

Molecular Properties

Compound Name5-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide
PubChem CID165395865
Molecular FormulaC18H18F2N4O4S
Molecular Weight424.43 g/mol
Exact Mass424.10
IUPAC Name5-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide
SMILESNS(=O)(=O)c1cc(-c2nc(N3CC(O)C3)nc3c2CCC3(F)F)cc2c1OCC2
InChIInChI=1S/C18H18F2N4O4S/c19-18(20)3-1-12-14(22-17(23-16(12)18)24-7-11(25)8-24)10-5-9-2-4-28-15(9)13(6-10)29(21,26)27/h5-6,11,25H,1-4,7-8H2,(H2,21,26,27)
InChIKeyUOXKCLMKPQNYIG-UHFFFAOYSA-N
XLogP0.94
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(7,7-difluoro-4-spiro[3,4-dihydro-2H-isoquinoline-1,3'-oxetane]-6-yl-5,6-dihydrocyclopenta[d]pyrimidin-2-yl)azetidin-3-ol
CID 165396668
1-[4-[4-(3-aminooxetan-3-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]azetidin-3-ol
CID 165395845
N-[[5-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]methyl]methanesulfonamide
CID 165395760
4-(3,4-dihydro-1H-isochromen-7-yl)-7,7-difluoro-2-(3-fluoroazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidine;S-methylthiohydroxylamine
CID 165396764
[7-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-4-(methylamino)-1,3-dihydroisochromen-4-yl]methyl formate
CID 167207550
(2S,3R)-1-[4-[4-cyclopropyloxy-3-(methylsulfonimidoyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 165397433
6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,4'-1,3-oxazolidine]-2'-one
CID 165396421
N-[5-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
CID 165396185
6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,5'-morpholine]-3'-one
CID 165396935
N-[6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide
CID 165396044
(2S,3R)-1-[4-[4-(4-aminooxan-4-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 165397213
(2S,3R)-1-[7,7-difluoro-4-[4-methoxy-3-(methylsulfonimidoyl)phenyl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2,3-dimethylazetidin-3-ol
CID 167207618

Frequently Asked Questions

What is the IUPAC name of 5-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide?
The IUPAC name of 5-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide (CID 165395865) is 5-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide.
What is the SMILES notation for 5-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide?
The canonical SMILES for 5-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide is NS(=O)(=O)c1cc(-c2nc(N3CC(O)C3)nc3c2CCC3(F)F)cc2c1OCC2.
What is the InChIKey of 5-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide?
The InChIKey is UOXKCLMKPQNYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O4S/c19-18(20)3-1-12-14(22-17(23-16(12)18)24-7-11(25)8-24)10-5-9-2-4-28-15(9)13(6-10)29(21,26)27/h5-6,11,25H,1-4,7-8H2,(H2,21,26,27).
What are the key properties of 5-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide?
5-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide has a molecular weight of 424.43 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 165395865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).