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

C20H24F2N4O3S — CID 165395765

IUPACN-[(1R)-1-[4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide
SMILESC[C@@H](NS(C)(=O)=O)c1ccc(-c2nc(N3C[C@@H](O)[C@@H]3C)nc3c2CCC3(F)F)cc1
InChIInChI=1S/C20H24F2N4O3S/c1-11(25-30(3,28)29)13-4-6-14(7-5-13)17-15-8-9-20(21,22)18(15)24-19(23-17)26-10-16(27)12(26)2/h4-7,11-12,16,25,27H,8-10H2,1-3H3/t11-,12+,16-/m1/s1
InChIKeyQKYQOIXVILIHOL-BFQNTYOBSA-N
MW438.50 g/mol
LogP2.36
Rot. Bonds5

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

N-[(1R)-1-[4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide (PubChem CID 165395765) has the molecular formula C20H24F2N4O3S and a molecular weight of 438.50 g/mol. Its IUPAC name is N-[(1R)-1-[4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide
PubChem CID165395765
Molecular FormulaC20H24F2N4O3S
Molecular Weight438.50 g/mol
Exact Mass438.15
IUPAC NameN-[(1R)-1-[4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide
SMILESC[C@@H](NS(C)(=O)=O)c1ccc(-c2nc(N3C[C@@H](O)[C@@H]3C)nc3c2CCC3(F)F)cc1
InChIInChI=1S/C20H24F2N4O3S/c1-11(25-30(3,28)29)13-4-6-14(7-5-13)17-15-8-9-20(21,22)18(15)24-19(23-17)26-10-16(27)12(26)2/h4-7,11-12,16,25,27H,8-10H2,1-3H3/t11-,12+,16-/m1/s1
InChIKeyQKYQOIXVILIHOL-BFQNTYOBSA-N
XLogP2.36
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-[4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide?
The IUPAC name of N-[(1R)-1-[4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide (CID 165395765) is N-[(1R)-1-[4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[(1R)-1-[4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide?
The canonical SMILES for N-[(1R)-1-[4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide is C[C@@H](NS(C)(=O)=O)c1ccc(-c2nc(N3C[C@@H](O)[C@@H]3C)nc3c2CCC3(F)F)cc1.
What is the InChIKey of N-[(1R)-1-[4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide?
The InChIKey is QKYQOIXVILIHOL-BFQNTYOBSA-N. The full InChI is InChI=1S/C20H24F2N4O3S/c1-11(25-30(3,28)29)13-4-6-14(7-5-13)17-15-8-9-20(21,22)18(15)24-19(23-17)26-10-16(27)12(26)2/h4-7,11-12,16,25,27H,8-10H2,1-3H3/t11-,12+,16-/m1/s1.
What are the key properties of N-[(1R)-1-[4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide?
N-[(1R)-1-[4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide has a molecular weight of 438.50 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 165395765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).