2,2-dimethyl-3-[[4-methyl-5-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]propanoic acid

C19H18F3N5O3 — CID 57411215

IUPAC2,2-dimethyl-3-[[4-methyl-5-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]propanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1cnc(-c2ncc(C(F)(F)F)[nH]2)cn1
InChIInChI=1S/C19H18F3N5O3/c1-10-4-15(30-9-18(2,3)17(28)29)25-5-11(10)12-6-24-13(7-23-12)16-26-8-14(27-16)19(20,21)22/h4-8H,9H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyVWZQMRROJVQILU-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.75
Rot. Bonds6

About 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]propanoic acid

2,2-dimethyl-3-[[4-methyl-5-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]propanoic acid (PubChem CID 57411215) has the molecular formula C19H18F3N5O3 and a molecular weight of 421.38 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[4-methyl-5-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]propanoic acid
PubChem CID57411215
Molecular FormulaC19H18F3N5O3
Molecular Weight421.38 g/mol
Exact Mass421.14
IUPAC Name2,2-dimethyl-3-[[4-methyl-5-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]propanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1cnc(-c2ncc(C(F)(F)F)[nH]2)cn1
InChIInChI=1S/C19H18F3N5O3/c1-10-4-15(30-9-18(2,3)17(28)29)25-5-11(10)12-6-24-13(7-23-12)16-26-8-14(27-16)19(20,21)22/h4-8H,9H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyVWZQMRROJVQILU-UHFFFAOYSA-N
XLogP3.75
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]propanoic acid (CID 57411215) is 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]propanoic acid is Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1cnc(-c2ncc(C(F)(F)F)[nH]2)cn1.
What is the InChIKey of 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]propanoic acid?
The InChIKey is VWZQMRROJVQILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O3/c1-10-4-15(30-9-18(2,3)17(28)29)25-5-11(10)12-6-24-13(7-23-12)16-26-8-14(27-16)19(20,21)22/h4-8H,9H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]propanoic acid?
2,2-dimethyl-3-[[4-methyl-5-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]propanoic acid has a molecular weight of 421.38 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]propanoic acid is sourced from PubChem (CID 57411215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).