3-[4-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine

C20H21F3N4O2S — CID 165396050

IUPAC3-[4-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine
SMILESC[C@H]1[C@@H](F)CN1c1nc(-c2ccc(C3(N)CS(=O)(=O)C3)cc2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C20H21F3N4O2S/c1-11-15(21)8-27(11)18-25-16(14-6-7-20(22,23)17(14)26-18)12-2-4-13(5-3-12)19(24)9-30(28,29)10-19/h2-5,11,15H,6-10,24H2,1H3/t11-,15-/m0/s1
InChIKeyPQWYRNFVAORCHC-NHYWBVRUSA-N
MW438.48 g/mol
LogP2.31
Rot. Bonds3

About 3-[4-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine

3-[4-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine (PubChem CID 165396050) has the molecular formula C20H21F3N4O2S and a molecular weight of 438.48 g/mol. Its IUPAC name is 3-[4-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine.

Molecular Properties

Compound Name3-[4-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine
PubChem CID165396050
Molecular FormulaC20H21F3N4O2S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC Name3-[4-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine
SMILESC[C@H]1[C@@H](F)CN1c1nc(-c2ccc(C3(N)CS(=O)(=O)C3)cc2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C20H21F3N4O2S/c1-11-15(21)8-27(11)18-25-16(14-6-7-20(22,23)17(14)26-18)12-2-4-13(5-3-12)19(24)9-30(28,29)10-19/h2-5,11,15H,6-10,24H2,1H3/t11-,15-/m0/s1
InChIKeyPQWYRNFVAORCHC-NHYWBVRUSA-N
XLogP2.31
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine?
The IUPAC name of 3-[4-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine (CID 165396050) is 3-[4-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine.
What is the SMILES notation for 3-[4-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine?
The canonical SMILES for 3-[4-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine is C[C@H]1[C@@H](F)CN1c1nc(-c2ccc(C3(N)CS(=O)(=O)C3)cc2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of 3-[4-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine?
The InChIKey is PQWYRNFVAORCHC-NHYWBVRUSA-N. The full InChI is InChI=1S/C20H21F3N4O2S/c1-11-15(21)8-27(11)18-25-16(14-6-7-20(22,23)17(14)26-18)12-2-4-13(5-3-12)19(24)9-30(28,29)10-19/h2-5,11,15H,6-10,24H2,1H3/t11-,15-/m0/s1.
What are the key properties of 3-[4-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine?
3-[4-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine has a molecular weight of 438.48 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7,7-difluoro-2-[(2S,3S)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine is sourced from PubChem (CID 165396050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).