(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]propan-1-one

C17H23F3N4O3 — CID 178126484

IUPAC(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]propan-1-one
SMILESC[C@@H](Nc1cc(C2CCOCC2)ncn1)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C
InChIInChI=1S/C17H23F3N4O3/c1-10(16(25)24-8-14(11(24)2)27-17(18,19)20)23-15-7-13(21-9-22-15)12-3-5-26-6-4-12/h7,9-12,14H,3-6,8H2,1-2H3,(H,21,22,23)/t10-,11+,14+/m1/s1
InChIKeySMMZBMBFLAWBLR-SUNKGSAMSA-N
MW388.39 g/mol
LogP2.31
Rot. Bonds5

About (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]propan-1-one

(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]propan-1-one (PubChem CID 178126484) has the molecular formula C17H23F3N4O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]propan-1-one
PubChem CID178126484
Molecular FormulaC17H23F3N4O3
Molecular Weight388.39 g/mol
Exact Mass388.17
IUPAC Name(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]propan-1-one
SMILESC[C@@H](Nc1cc(C2CCOCC2)ncn1)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C
InChIInChI=1S/C17H23F3N4O3/c1-10(16(25)24-8-14(11(24)2)27-17(18,19)20)23-15-7-13(21-9-22-15)12-3-5-26-6-4-12/h7,9-12,14H,3-6,8H2,1-2H3,(H,21,22,23)/t10-,11+,14+/m1/s1
InChIKeySMMZBMBFLAWBLR-SUNKGSAMSA-N
XLogP2.31
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

N-{cis-3-[6-({3-[(1-methylpiperidin-4-yl)oxy]propyl}amino)pyrimidin-4-yl]cyclobutyl}acetamide
CID 91765661
N-(2-{3-[6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}-2-oxoethyl)urea
CID 56910239
(2S)-N-methyl-1-{4-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}-1-oxo-2-propanamine
CID 70710740
N-[rel-(3R,4S)-1-(6-cyclopropyl-4-pyrimidinyl)-4-isopropyl-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide hydrochloride
CID 72860570
N~1~-butyl-N~2~-[6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-N~2~-methylglycinamide
CID 91792104
N-{trans-3-[6-(methylamino)pyrimidin-4-yl]cyclobutyl}-2-(4-methylpiperidin-1-yl)acetamide
CID 91798280
4-[2-(3-hydroxyazetidin-1-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]piperazin-2-one
CID 125178368
1-[4-[[2-(3-hydroxyazetidin-1-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 126432923
N-methyl-N-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 126448646
(2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126448
(2R)-2-[[6-(3-methyl-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126514
(2R)-2-[[6-(4,4-difluorocyclohexyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126549

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]propan-1-one?
The IUPAC name of (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]propan-1-one (CID 178126484) is (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]propan-1-one.
What is the SMILES notation for (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]propan-1-one?
The canonical SMILES for (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]propan-1-one is C[C@@H](Nc1cc(C2CCOCC2)ncn1)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C.
What is the InChIKey of (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]propan-1-one?
The InChIKey is SMMZBMBFLAWBLR-SUNKGSAMSA-N. The full InChI is InChI=1S/C17H23F3N4O3/c1-10(16(25)24-8-14(11(24)2)27-17(18,19)20)23-15-7-13(21-9-22-15)12-3-5-26-6-4-12/h7,9-12,14H,3-6,8H2,1-2H3,(H,21,22,23)/t10-,11+,14+/m1/s1.
What are the key properties of (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]propan-1-one?
(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]propan-1-one has a molecular weight of 388.39 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]propan-1-one is sourced from PubChem (CID 178126484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).