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

C21H23F3N4O3S — CID 165396185

IUPACN-[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
SMILESC[C@H]1[C@H](O)CN1c1nc(-c2cc(F)c3c(c2)CCC3NS(C)(=O)=O)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C21H23F3N4O3S/c1-10-16(29)9-28(10)20-25-18(13-5-6-21(23,24)19(13)26-20)12-7-11-3-4-15(27-32(2,30)31)17(11)14(22)8-12/h7-8,10,15-16,27,29H,3-6,9H2,1-2H3/t10-,15?,16+/m0/s1
InChIKeyGWBZHQGTTFCPEL-UJAVZXJESA-N
MW468.50 g/mol
LogP2.43
Rot. Bonds4

About 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

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 (PubChem CID 165396185) has the molecular formula C21H23F3N4O3S and a molecular weight of 468.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID165396185
Molecular FormulaC21H23F3N4O3S
Molecular Weight468.50 g/mol
Exact Mass468.14
IUPAC NameN-[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
SMILESC[C@H]1[C@H](O)CN1c1nc(-c2cc(F)c3c(c2)CCC3NS(C)(=O)=O)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C21H23F3N4O3S/c1-10-16(29)9-28(10)20-25-18(13-5-6-21(23,24)19(13)26-20)12-7-11-3-4-15(27-32(2,30)31)17(11)14(22)8-12/h7-8,10,15-16,27,29H,3-6,9H2,1-2H3/t10-,15?,16+/m0/s1
InChIKeyGWBZHQGTTFCPEL-UJAVZXJESA-N
XLogP2.43
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
(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
4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(trifluoromethoxy)benzamide
CID 165396590
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
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
[(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
(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
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
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
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1[C@H](O)CN1c1nc(-c2cc(F)c3c(c2)CCC3NS(C)(=O)=O)c2c(n1)C(F)(F)CC2.
What is the InChIKey of 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?
The InChIKey is GWBZHQGTTFCPEL-UJAVZXJESA-N. The full InChI is InChI=1S/C21H23F3N4O3S/c1-10-16(29)9-28(10)20-25-18(13-5-6-21(23,24)19(13)26-20)12-7-11-3-4-15(27-32(2,30)31)17(11)14(22)8-12/h7-8,10,15-16,27,29H,3-6,9H2,1-2H3/t10-,15?,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 468.50 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165396185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).