3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]oxetan-3-amine

C21H21F5N4O — CID 165396132

IUPAC3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]oxetan-3-amine
SMILESCc1cc(-c2nc(N3CC[C@@H]3C(F)(F)F)nc3c2CCC3(F)F)ccc1C1(N)COC1
InChIInChI=1S/C21H21F5N4O/c1-11-8-12(2-3-14(11)19(27)9-31-10-19)16-13-4-6-20(22,23)17(13)29-18(28-16)30-7-5-15(30)21(24,25)26/h2-3,8,15H,4-7,9-10,27H2,1H3/t15-/m1/s1
InChIKeyFZTQRKAKXCRTEW-OAHLLOKOSA-N
MW440.42 g/mol
LogP3.82
Rot. Bonds3

About 3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]oxetan-3-amine

3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]oxetan-3-amine (PubChem CID 165396132) has the molecular formula C21H21F5N4O and a molecular weight of 440.42 g/mol. Its IUPAC name is 3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]oxetan-3-amine.

Molecular Properties

Compound Name3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]oxetan-3-amine
PubChem CID165396132
Molecular FormulaC21H21F5N4O
Molecular Weight440.42 g/mol
Exact Mass440.16
IUPAC Name3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]oxetan-3-amine
SMILESCc1cc(-c2nc(N3CC[C@@H]3C(F)(F)F)nc3c2CCC3(F)F)ccc1C1(N)COC1
InChIInChI=1S/C21H21F5N4O/c1-11-8-12(2-3-14(11)19(27)9-31-10-19)16-13-4-6-20(22,23)17(13)29-18(28-16)30-7-5-15(30)21(24,25)26/h2-3,8,15H,4-7,9-10,27H2,1H3/t15-/m1/s1
InChIKeyFZTQRKAKXCRTEW-OAHLLOKOSA-N
XLogP3.82
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]oxetan-3-amine with MolForge

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Related Compounds

3-[4-[7,7-difluoro-2-[(2S)-2-methylpyrrolidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]oxetan-3-amine
CID 165396646
3-[4-[2-(2-cyclobutylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]oxetan-3-amine
CID 165396266
1-[4-[2-(azetidin-1-yl)-7-fluoro-7-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]cyclobutan-1-amine;1,1-difluoroethane
CID 165396232
1-[4-[4-(3-aminooxetan-3-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]azetidin-3-ol
CID 165395845
4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]benzamide
CID 165396617
(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-(4-aminooxan-4-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 165397213
1-(7,7-difluoro-4-spiro[3,4-dihydro-2H-isoquinoline-1,3'-oxetane]-6-yl-5,6-dihydrocyclopenta[d]pyrimidin-2-yl)azetidin-3-ol
CID 165396668
(1R)-1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-2,2-difluoroethanamine
CID 165396065
4-(3,4-dihydro-1H-isochromen-7-yl)-7,7-difluoro-2-(3-fluoroazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidine;S-methylthiohydroxylamine
CID 165396764
3-[5-[2-(azetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]thiophen-2-yl]oxetan-3-amine;fluoroform
CID 165396690

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]oxetan-3-amine?
The IUPAC name of 3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]oxetan-3-amine (CID 165396132) is 3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]oxetan-3-amine.
What is the SMILES notation for 3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]oxetan-3-amine?
The canonical SMILES for 3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]oxetan-3-amine is Cc1cc(-c2nc(N3CC[C@@H]3C(F)(F)F)nc3c2CCC3(F)F)ccc1C1(N)COC1.
What is the InChIKey of 3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]oxetan-3-amine?
The InChIKey is FZTQRKAKXCRTEW-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21F5N4O/c1-11-8-12(2-3-14(11)19(27)9-31-10-19)16-13-4-6-20(22,23)17(13)29-18(28-16)30-7-5-15(30)21(24,25)26/h2-3,8,15H,4-7,9-10,27H2,1H3/t15-/m1/s1.
What are the key properties of 3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]oxetan-3-amine?
3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]oxetan-3-amine has a molecular weight of 440.42 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]oxetan-3-amine is sourced from PubChem (CID 165396132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).