[(3S)-6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide

C20H22F2N4O4S — CID 167408831

IUPAC[(3S)-6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide
SMILESC[C@H]1[C@H](O)CN1c1nc(-c2ccc3c(c2)OC[C@H]3CS(N)(=O)=O)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C20H22F2N4O4S/c1-10-15(27)7-26(10)19-24-17(14-4-5-20(21,22)18(14)25-19)11-2-3-13-12(9-31(23,28)29)8-30-16(13)6-11/h2-3,6,10,12,15,27H,4-5,7-9H2,1H3,(H2,23,28,29)/t10-,12-,15+/m0/s1
InChIKeyYTTSANUGDULETR-ITDIGPHOSA-N
MW452.48 g/mol
LogP1.52
Rot. Bonds4

About [(3S)-6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide

[(3S)-6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide (PubChem CID 167408831) has the molecular formula C20H22F2N4O4S and a molecular weight of 452.48 g/mol. Its IUPAC name is [(3S)-6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[(3S)-6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide
PubChem CID167408831
Molecular FormulaC20H22F2N4O4S
Molecular Weight452.48 g/mol
Exact Mass452.13
IUPAC Name[(3S)-6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide
SMILESC[C@H]1[C@H](O)CN1c1nc(-c2ccc3c(c2)OC[C@H]3CS(N)(=O)=O)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C20H22F2N4O4S/c1-10-15(27)7-26(10)19-24-17(14-4-5-20(21,22)18(14)25-19)11-2-3-13-12(9-31(23,28)29)8-30-16(13)6-11/h2-3,6,10,12,15,27H,4-5,7-9H2,1H3,(H2,23,28,29)/t10-,12-,15+/m0/s1
InChIKeyYTTSANUGDULETR-ITDIGPHOSA-N
XLogP1.52
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

8-[7,7-difluoro-2-[(2S)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(fluoromethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 167207551
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
(4R)-6'-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one
CID 165397396
N-[(3R)-6-[2-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide
CID 165397315
6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1'-ethyl-5'-hydroxyspiro[2H-1-benzofuran-3,4'-imidazolidine]-2'-one
CID 167207449
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
(3R)-6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3'-methylspiro[2H-1-benzofuran-3,5'-imidazolidine]-2',4'-dione
CID 165396195
(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-3,5'-morpholine]-3'-one
CID 165396935
(2S)-1-[7,7-difluoro-4-[3-(methylsulfanylamino)-2,3-dihydro-1H-inden-5-yl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 167207731
[6-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-(methylamino)-2H-1-benzofuran-3-yl]methyl formate
CID 165396933
(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 [(3S)-6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide?
The IUPAC name of [(3S)-6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide (CID 167408831) is [(3S)-6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide.
What is the SMILES notation for [(3S)-6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide?
The canonical SMILES for [(3S)-6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide is C[C@H]1[C@H](O)CN1c1nc(-c2ccc3c(c2)OC[C@H]3CS(N)(=O)=O)c2c(n1)C(F)(F)CC2.
What is the InChIKey of [(3S)-6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide?
The InChIKey is YTTSANUGDULETR-ITDIGPHOSA-N. The full InChI is InChI=1S/C20H22F2N4O4S/c1-10-15(27)7-26(10)19-24-17(14-4-5-20(21,22)18(14)25-19)11-2-3-13-12(9-31(23,28)29)8-30-16(13)6-11/h2-3,6,10,12,15,27H,4-5,7-9H2,1H3,(H2,23,28,29)/t10-,12-,15+/m0/s1.
What are the key properties of [(3S)-6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide?
[(3S)-6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide has a molecular weight of 452.48 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide is sourced from PubChem (CID 167408831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).