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

C19H22F2N4O2S — CID 165395772

IUPACN-[[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
SMILESC[C@H]1CCN1c1nc(-c2cccc(CNS(C)(=O)=O)c2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C19H22F2N4O2S/c1-12-7-9-25(12)18-23-16(15-6-8-19(20,21)17(15)24-18)14-5-3-4-13(10-14)11-22-28(2,26)27/h3-5,10,12,22H,6-9,11H2,1-2H3/t12-/m0/s1
InChIKeyUSTIYEJCBCSAIS-LBPRGKRZSA-N
MW408.47 g/mol
LogP2.83
Rot. Bonds5

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

N-[[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 165395772) has the molecular formula C19H22F2N4O2S and a molecular weight of 408.47 g/mol. Its IUPAC name is N-[[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
PubChem CID165395772
Molecular FormulaC19H22F2N4O2S
Molecular Weight408.47 g/mol
Exact Mass408.14
IUPAC NameN-[[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
SMILESC[C@H]1CCN1c1nc(-c2cccc(CNS(C)(=O)=O)c2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C19H22F2N4O2S/c1-12-7-9-25(12)18-23-16(15-6-8-19(20,21)17(15)24-18)14-5-3-4-13(10-14)11-22-28(2,26)27/h3-5,10,12,22H,6-9,11H2,1-2H3/t12-/m0/s1
InChIKeyUSTIYEJCBCSAIS-LBPRGKRZSA-N
XLogP2.83
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide (CID 165395772) is N-[[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide is C[C@H]1CCN1c1nc(-c2cccc(CNS(C)(=O)=O)c2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of N-[[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is USTIYEJCBCSAIS-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22F2N4O2S/c1-12-7-9-25(12)18-23-16(15-6-8-19(20,21)17(15)24-18)14-5-3-4-13(10-14)11-22-28(2,26)27/h3-5,10,12,22H,6-9,11H2,1-2H3/t12-/m0/s1.
What are the key properties of N-[[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
N-[[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 408.47 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 165395772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).