3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid

C20H17F3N4O2 — CID 118092755

IUPAC3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(CCC(=O)O)n2)c1
InChIInChI=1S/C20H17F3N4O2/c1-12-9-13(16-4-2-3-14(25-16)5-6-18(28)29)11-15(10-12)26-19-24-8-7-17(27-19)20(21,22)23/h2-4,7-11H,5-6H2,1H3,(H,28,29)(H,24,26,27)
InChIKeyDZKTWZGZCUFUPX-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.63
Rot. Bonds6

About 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid

3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid (PubChem CID 118092755) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid
PubChem CID118092755
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(CCC(=O)O)n2)c1
InChIInChI=1S/C20H17F3N4O2/c1-12-9-13(16-4-2-3-14(25-16)5-6-18(28)29)11-15(10-12)26-19-24-8-7-17(27-19)20(21,22)23/h2-4,7-11H,5-6H2,1H3,(H,28,29)(H,24,26,27)
InChIKeyDZKTWZGZCUFUPX-UHFFFAOYSA-N
XLogP4.63
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid (CID 118092755) is 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(CCC(=O)O)n2)c1.
What is the InChIKey of 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid?
The InChIKey is DZKTWZGZCUFUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-12-9-13(16-4-2-3-14(25-16)5-6-18(28)29)11-15(10-12)26-19-24-8-7-17(27-19)20(21,22)23/h2-4,7-11H,5-6H2,1H3,(H,28,29)(H,24,26,27).
What are the key properties of 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid?
3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid has a molecular weight of 402.38 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 118092755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).