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

C21H24F2N4O3S — CID 165395760

IUPACN-[[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
SMILESC[C@H]1CCN1c1nc(-c2cc3c(c(CNS(C)(=O)=O)c2)OCC3)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C21H24F2N4O3S/c1-12-4-7-27(12)20-25-17(16-3-6-21(22,23)19(16)26-20)14-9-13-5-8-30-18(13)15(10-14)11-24-31(2,28)29/h9-10,12,24H,3-8,11H2,1-2H3/t12-/m0/s1
InChIKeyFZEDRMNUVBOVMK-LBPRGKRZSA-N
MW450.51 g/mol
LogP2.76
Rot. Bonds5

About 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

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 (PubChem CID 165395760) has the molecular formula C21H24F2N4O3S and a molecular weight of 450.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID165395760
Molecular FormulaC21H24F2N4O3S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC NameN-[[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
SMILESC[C@H]1CCN1c1nc(-c2cc3c(c(CNS(C)(=O)=O)c2)OCC3)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C21H24F2N4O3S/c1-12-4-7-27(12)20-25-17(16-3-6-21(22,23)19(16)26-20)14-9-13-5-8-30-18(13)15(10-14)11-24-31(2,28)29/h9-10,12,24H,3-8,11H2,1-2H3/t12-/m0/s1
InChIKeyFZEDRMNUVBOVMK-LBPRGKRZSA-N
XLogP2.76
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]benzamide
CID 165396617
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
(1R)-1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-2,2-difluoroethanamine
CID 165396065
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
2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 175789277
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
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-difluoro-4-(1H-imidazol-5-yl)-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidine
CID 175295297
4-chloro-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine
CID 165396021
3-[4-[7,7-difluoro-2-[(2S)-2-methylpyrrolidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]oxetan-3-amine
CID 165396646
8,8-difluoro-2-(2-methylazetidin-1-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-6,7-dihydro-5H-quinazoline
CID 175480726
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CCN1c1nc(-c2cc3c(c(CNS(C)(=O)=O)c2)OCC3)c2c(n1)C(F)(F)CC2.
What is the InChIKey of 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?
The InChIKey is FZEDRMNUVBOVMK-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H24F2N4O3S/c1-12-4-7-27(12)20-25-17(16-3-6-21(22,23)19(16)26-20)14-9-13-5-8-30-18(13)15(10-14)11-24-31(2,28)29/h9-10,12,24H,3-8,11H2,1-2H3/t12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 450.51 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165395760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).