2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid

C14H17F3N4O2 — CID 175435462

IUPAC2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2CC(CC(=O)O)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C14H17F3N4O2/c1-8-2-3-21(8)13-18-10(14(15,16)17)5-11(19-13)20-6-9(7-20)4-12(22)23/h5,8-9H,2-4,6-7H2,1H3,(H,22,23)/t8-/m0/s1
InChIKeyJVAFTSSLJVLJIJ-QMMMGPOBSA-N
MW330.31 g/mol
LogP2.00
Rot. Bonds4

About 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid

2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid (PubChem CID 175435462) has the molecular formula C14H17F3N4O2 and a molecular weight of 330.31 g/mol. Its IUPAC name is 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid
PubChem CID175435462
Molecular FormulaC14H17F3N4O2
Molecular Weight330.31 g/mol
Exact Mass330.13
IUPAC Name2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2CC(CC(=O)O)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C14H17F3N4O2/c1-8-2-3-21(8)13-18-10(14(15,16)17)5-11(19-13)20-6-9(7-20)4-12(22)23/h5,8-9H,2-4,6-7H2,1H3,(H,22,23)/t8-/m0/s1
InChIKeyJVAFTSSLJVLJIJ-QMMMGPOBSA-N
XLogP2.00
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
(2S)-2-methyl-1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 175435524
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-[(1R,5S)-3-[2-[(2R)-2-ethynylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 130204499
2-[(1R,5S)-3-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 129278758
2-[3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 142773171
methyl 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate
CID 163211858
[3-[2-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid
CID 166068951
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
2-[1-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetic acid
CID 156555239
methyl 2-[(1S,5R)-3-[2-[2-(difluoromethyl)azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 175435492
methyl 2-[(1S,5R)-3-[6-(trifluoromethyl)-2-[2-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 175435455

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid (CID 175435462) is 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid is C[C@H]1CCN1c1nc(N2CC(CC(=O)O)C2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid?
The InChIKey is JVAFTSSLJVLJIJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H17F3N4O2/c1-8-2-3-21(8)13-18-10(14(15,16)17)5-11(19-13)20-6-9(7-20)4-12(22)23/h5,8-9H,2-4,6-7H2,1H3,(H,22,23)/t8-/m0/s1.
What are the key properties of 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid?
2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid has a molecular weight of 330.31 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 175435462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).