4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(trifluoromethoxy)benzamide

C19H17F5N4O3 — CID 165396590

IUPAC4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(trifluoromethoxy)benzamide
SMILESC[C@H]1[C@H](O)CN1c1nc(-c2ccc(C(N)=O)c(OC(F)(F)F)c2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C19H17F5N4O3/c1-8-12(29)7-28(8)17-26-14(11-4-5-18(20,21)15(11)27-17)9-2-3-10(16(25)30)13(6-9)31-19(22,23)24/h2-3,6,8,12,29H,4-5,7H2,1H3,(H2,25,30)/t8-,12+/m0/s1
InChIKeyDPZZGTDGTKNGLL-QPUJVOFHSA-N
MW444.36 g/mol
LogP2.75
Rot. Bonds4

About 4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(trifluoromethoxy)benzamide

4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(trifluoromethoxy)benzamide (PubChem CID 165396590) has the molecular formula C19H17F5N4O3 and a molecular weight of 444.36 g/mol. Its IUPAC name is 4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(trifluoromethoxy)benzamide
PubChem CID165396590
Molecular FormulaC19H17F5N4O3
Molecular Weight444.36 g/mol
Exact Mass444.12
IUPAC Name4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(trifluoromethoxy)benzamide
SMILESC[C@H]1[C@H](O)CN1c1nc(-c2ccc(C(N)=O)c(OC(F)(F)F)c2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C19H17F5N4O3/c1-8-12(29)7-28(8)17-26-14(11-4-5-18(20,21)15(11)27-17)9-2-3-10(16(25)30)13(6-9)31-19(22,23)24/h2-3,6,8,12,29H,4-5,7H2,1H3,(H2,25,30)/t8-,12+/m0/s1
InChIKeyDPZZGTDGTKNGLL-QPUJVOFHSA-N
XLogP2.75
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
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,3R)-1-[4-[4-cyclopropyloxy-3-(methylsulfonimidoyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 165397433
(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
(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
4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]benzamide
CID 165396617
[(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
(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
6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,4'-1,3-oxazolidine]-2'-one
CID 165396421
(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
6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,5'-morpholine]-3'-one
CID 165396935
N-[6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide
CID 165396044

Frequently Asked Questions

What is the IUPAC name of 4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of 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) is 4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for 4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for 4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(trifluoromethoxy)benzamide is C[C@H]1[C@H](O)CN1c1nc(-c2ccc(C(N)=O)c(OC(F)(F)F)c2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of 4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(trifluoromethoxy)benzamide?
The InChIKey is DPZZGTDGTKNGLL-QPUJVOFHSA-N. The full InChI is InChI=1S/C19H17F5N4O3/c1-8-12(29)7-28(8)17-26-14(11-4-5-18(20,21)15(11)27-17)9-2-3-10(16(25)30)13(6-9)31-19(22,23)24/h2-3,6,8,12,29H,4-5,7H2,1H3,(H2,25,30)/t8-,12+/m0/s1.
What are the key properties of 4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(trifluoromethoxy)benzamide?
4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(trifluoromethoxy)benzamide has a molecular weight of 444.36 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 165396590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).