(2S,3R)-1-[4-[4-(2-amino-1,1-difluoroethyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol

C19H20F4N4O — CID 165396802

IUPAC(2S,3R)-1-[4-[4-(2-amino-1,1-difluoroethyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
SMILESC[C@H]1[C@H](O)CN1c1nc(-c2ccc(C(F)(F)CN)cc2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C19H20F4N4O/c1-10-14(28)8-27(10)17-25-15(13-6-7-18(20,21)16(13)26-17)11-2-4-12(5-3-11)19(22,23)9-24/h2-5,10,14,28H,6-9,24H2,1H3/t10-,14+/m0/s1
InChIKeyOSXQFPCAXMKUOI-IINYFYTJSA-N
MW396.39 g/mol
LogP2.80
Rot. Bonds4

About (2S,3R)-1-[4-[4-(2-amino-1,1-difluoroethyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol

(2S,3R)-1-[4-[4-(2-amino-1,1-difluoroethyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol (PubChem CID 165396802) has the molecular formula C19H20F4N4O and a molecular weight of 396.39 g/mol. Its IUPAC name is (2S,3R)-1-[4-[4-(2-amino-1,1-difluoroethyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol.

Molecular Properties

Compound Name(2S,3R)-1-[4-[4-(2-amino-1,1-difluoroethyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
PubChem CID165396802
Molecular FormulaC19H20F4N4O
Molecular Weight396.39 g/mol
Exact Mass396.16
IUPAC Name(2S,3R)-1-[4-[4-(2-amino-1,1-difluoroethyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
SMILESC[C@H]1[C@H](O)CN1c1nc(-c2ccc(C(F)(F)CN)cc2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C19H20F4N4O/c1-10-14(28)8-27(10)17-25-15(13-6-7-18(20,21)16(13)26-17)11-2-4-12(5-3-11)19(22,23)9-24/h2-5,10,14,28H,6-9,24H2,1H3/t10-,14+/m0/s1
InChIKeyOSXQFPCAXMKUOI-IINYFYTJSA-N
XLogP2.80
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-1-[4-[4-(2-amino-1,1-difluoroethyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol with MolForge

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Related Compounds

(2S,3R)-1-[4-[4-(4-aminooxan-4-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 165397213
(2S,3R)-1-[4-[4-(3-amino-1,1-dioxothietan-3-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 165395993
4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(trifluoromethoxy)benzamide
CID 165396590
[(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
(3R)-6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3'-methylspiro[2H-1-benzofuran-3,5'-imidazolidine]-2',4'-dione
CID 165396195
8-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,2-difluoro-3,4-dihydro-1,4-benzoxazepin-5-one
CID 165396871
(2S)-1-[7,7-difluoro-4-[3-(methylsulfanylamino)-2,3-dihydro-1H-inden-5-yl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 167207731
4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]benzamide
CID 165396617
8-[7,7-difluoro-2-[(2S)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(fluoromethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 167207551
(4R)-6'-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one
CID 165397396
6'-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one
CID 165396636
(2S,3R)-1-[4-[4-cyclopropyloxy-3-(methylsulfonimidoyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 165397433

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[4-[4-(2-amino-1,1-difluoroethyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol?
The IUPAC name of (2S,3R)-1-[4-[4-(2-amino-1,1-difluoroethyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol (CID 165396802) is (2S,3R)-1-[4-[4-(2-amino-1,1-difluoroethyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol.
What is the SMILES notation for (2S,3R)-1-[4-[4-(2-amino-1,1-difluoroethyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol?
The canonical SMILES for (2S,3R)-1-[4-[4-(2-amino-1,1-difluoroethyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol is C[C@H]1[C@H](O)CN1c1nc(-c2ccc(C(F)(F)CN)cc2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of (2S,3R)-1-[4-[4-(2-amino-1,1-difluoroethyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol?
The InChIKey is OSXQFPCAXMKUOI-IINYFYTJSA-N. The full InChI is InChI=1S/C19H20F4N4O/c1-10-14(28)8-27(10)17-25-15(13-6-7-18(20,21)16(13)26-17)11-2-4-12(5-3-11)19(22,23)9-24/h2-5,10,14,28H,6-9,24H2,1H3/t10-,14+/m0/s1.
What are the key properties of (2S,3R)-1-[4-[4-(2-amino-1,1-difluoroethyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol?
(2S,3R)-1-[4-[4-(2-amino-1,1-difluoroethyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol has a molecular weight of 396.39 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[4-[4-(2-amino-1,1-difluoroethyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol is sourced from PubChem (CID 165396802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).