(E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid

C18H15F4N3O2 — CID 156549964

IUPAC(E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid
SMILESC[C@H]1CCN1c1nc(-c2cc(/C=C/C(=O)O)ccc2F)cc(C(F)(F)F)n1
InChIInChI=1S/C18H15F4N3O2/c1-10-6-7-25(10)17-23-14(9-15(24-17)18(20,21)22)12-8-11(2-4-13(12)19)3-5-16(26)27/h2-5,8-10H,6-7H2,1H3,(H,26,27)/b5-3+/t10-/m0/s1
InChIKeyWOQXUUIFMPBPPK-GFAPAMAISA-N
MW381.33 g/mol
LogP4.00
Rot. Bonds4

About (E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid

(E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid (PubChem CID 156549964) has the molecular formula C18H15F4N3O2 and a molecular weight of 381.33 g/mol. Its IUPAC name is (E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid
PubChem CID156549964
Molecular FormulaC18H15F4N3O2
Molecular Weight381.33 g/mol
Exact Mass381.11
IUPAC Name(E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid
SMILESC[C@H]1CCN1c1nc(-c2cc(/C=C/C(=O)O)ccc2F)cc(C(F)(F)F)n1
InChIInChI=1S/C18H15F4N3O2/c1-10-6-7-25(10)17-23-14(9-15(24-17)18(20,21)22)12-8-11(2-4-13(12)19)3-5-16(26)27/h2-5,8-10H,6-7H2,1H3,(H,26,27)/b5-3+/t10-/m0/s1
InChIKeyWOQXUUIFMPBPPK-GFAPAMAISA-N
XLogP4.00
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 156828614
(2S)-2-methyl-1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 175435524
2-[4-fluoro-3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid
CID 156549973
(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 92907805
4-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidine
CID 155385428
2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid
CID 175435462
3-[4-(2,5-dimethylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid
CID 77077286
tert-butyl (2S)-2-methyl-4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetyl]piperazine-1-carboxylate
CID 155402559
2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 166068939
3-[3,5-difluoro-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76983560
3-[4-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanoic acid
CID 156549972
methyl 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate
CID 163211858

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid (CID 156549964) is (E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid is C[C@H]1CCN1c1nc(-c2cc(/C=C/C(=O)O)ccc2F)cc(C(F)(F)F)n1.
What is the InChIKey of (E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid?
The InChIKey is WOQXUUIFMPBPPK-GFAPAMAISA-N. The full InChI is InChI=1S/C18H15F4N3O2/c1-10-6-7-25(10)17-23-14(9-15(24-17)18(20,21)22)12-8-11(2-4-13(12)19)3-5-16(26)27/h2-5,8-10H,6-7H2,1H3,(H,26,27)/b5-3+/t10-/m0/s1.
What are the key properties of (E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid has a molecular weight of 381.33 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 156549964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).