[3-[7,7-difluoro-2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-imino-methyl-oxo-λ6-sulfane

C18H19F3N4OS — CID 165396178

IUPAC[3-[7,7-difluoro-2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1cccc(-c2nc(N3C[C@@H](F)[C@@H]3C)nc3c2CCC3(F)F)c1
InChIInChI=1S/C18H19F3N4OS/c1-10-14(19)9-25(10)17-23-15(13-6-7-18(20,21)16(13)24-17)11-4-3-5-12(8-11)27(2,22)26/h3-5,8,10,14,22H,6-7,9H2,1-2H3/t10-,14+,27?/m0/s1
InChIKeyINQPCCZYFBXJHT-CXGSCFLHSA-N
MW396.44 g/mol
LogP3.76
Rot. Bonds3

About [3-[7,7-difluoro-2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-imino-methyl-oxo-λ6-sulfane

[3-[7,7-difluoro-2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 165396178) has the molecular formula C18H19F3N4OS and a molecular weight of 396.44 g/mol. Its IUPAC name is [3-[7,7-difluoro-2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[3-[7,7-difluoro-2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-imino-methyl-oxo-λ6-sulfane
PubChem CID165396178
Molecular FormulaC18H19F3N4OS
Molecular Weight396.44 g/mol
Exact Mass396.12
IUPAC Name[3-[7,7-difluoro-2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1cccc(-c2nc(N3C[C@@H](F)[C@@H]3C)nc3c2CCC3(F)F)c1
InChIInChI=1S/C18H19F3N4OS/c1-10-14(19)9-25(10)17-23-15(13-6-7-18(20,21)16(13)24-17)11-4-3-5-12(8-11)27(2,22)26/h3-5,8,10,14,22H,6-7,9H2,1-2H3/t10-,14+,27?/m0/s1
InChIKeyINQPCCZYFBXJHT-CXGSCFLHSA-N
XLogP3.76
TPSA69.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-[7,7-difluoro-2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-imino-methyl-oxo-λ6-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[7,7-difluoro-2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of [3-[7,7-difluoro-2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-imino-methyl-oxo-λ6-sulfane (CID 165396178) is [3-[7,7-difluoro-2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [3-[7,7-difluoro-2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for [3-[7,7-difluoro-2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-imino-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)c1cccc(-c2nc(N3C[C@@H](F)[C@@H]3C)nc3c2CCC3(F)F)c1.
What is the InChIKey of [3-[7,7-difluoro-2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-imino-methyl-oxo-λ6-sulfane?
The InChIKey is INQPCCZYFBXJHT-CXGSCFLHSA-N. The full InChI is InChI=1S/C18H19F3N4OS/c1-10-14(19)9-25(10)17-23-15(13-6-7-18(20,21)16(13)24-17)11-4-3-5-12(8-11)27(2,22)26/h3-5,8,10,14,22H,6-7,9H2,1-2H3/t10-,14+,27?/m0/s1.
What are the key properties of [3-[7,7-difluoro-2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-imino-methyl-oxo-λ6-sulfane?
[3-[7,7-difluoro-2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 396.44 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7,7-difluoro-2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 165396178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).