3-[4-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanoic acid

C18H19F3N4O2 — CID 156549972

IUPAC3-[4-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanoic acid
SMILESC[C@H]1CCN1c1nc(Nc2ccc(CCC(=O)O)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H19F3N4O2/c1-11-8-9-25(11)17-23-14(18(19,20)21)10-15(24-17)22-13-5-2-12(3-6-13)4-7-16(26)27/h2-3,5-6,10-11H,4,7-9H2,1H3,(H,26,27)(H,22,23,24)/t11-/m0/s1
InChIKeyHTMRXATWBWGBIX-NSHDSACASA-N
MW380.37 g/mol
LogP3.85
Rot. Bonds6

About 3-[4-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanoic acid

3-[4-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanoic acid (PubChem CID 156549972) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 3-[4-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanoic acid
PubChem CID156549972
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name3-[4-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanoic acid
SMILESC[C@H]1CCN1c1nc(Nc2ccc(CCC(=O)O)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H19F3N4O2/c1-11-8-9-25(11)17-23-14(18(19,20)21)10-15(24-17)22-13-5-2-12(3-6-13)4-7-16(26)27/h2-3,5-6,10-11H,4,7-9H2,1H3,(H,26,27)(H,22,23,24)/t11-/m0/s1
InChIKeyHTMRXATWBWGBIX-NSHDSACASA-N
XLogP3.85
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-fluoro-3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid
CID 156549973
2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid
CID 175435462
(2S)-2-methyl-1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 175435524
4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 122624201
methyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 156828614
methyl 2-[5-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate
CID 175435457
2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 166068939
methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate
CID 156529504
methyl 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate
CID 163211858
2-[4-[[2-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid
CID 90338589
(E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid
CID 156549964
2-[(1R,4R)-5-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid
CID 175435572

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanoic acid (CID 156549972) is 3-[4-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanoic acid is C[C@H]1CCN1c1nc(Nc2ccc(CCC(=O)O)cc2)cc(C(F)(F)F)n1.
What is the InChIKey of 3-[4-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanoic acid?
The InChIKey is HTMRXATWBWGBIX-NSHDSACASA-N. The full InChI is InChI=1S/C18H19F3N4O2/c1-11-8-9-25(11)17-23-14(18(19,20)21)10-15(24-17)22-13-5-2-12(3-6-13)4-7-16(26)27/h2-3,5-6,10-11H,4,7-9H2,1H3,(H,26,27)(H,22,23,24)/t11-/m0/s1.
What are the key properties of 3-[4-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanoic acid?
3-[4-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanoic acid has a molecular weight of 380.37 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanoic acid is sourced from PubChem (CID 156549972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).