3-[3,5-difluoro-4-[[1-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid

C21H17F5N2O3 — CID 90407659

IUPAC3-[3,5-difluoro-4-[[1-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
SMILESCc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cn1
InChIInChI=1S/C21H17F5N2O3/c1-12-2-4-14(10-27-12)28-7-6-15(21(24,25)26)18(28)11-31-20-16(22)8-13(9-17(20)23)3-5-19(29)30/h2,4,6-10H,3,5,11H2,1H3,(H,29,30)
InChIKeyUZVATQQJWNYEIA-UHFFFAOYSA-N
MW440.37 g/mol
LogP5.07
Rot. Bonds7

About 3-[3,5-difluoro-4-[[1-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid

3-[3,5-difluoro-4-[[1-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 90407659) has the molecular formula C21H17F5N2O3 and a molecular weight of 440.37 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[[1-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[[1-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
PubChem CID90407659
Molecular FormulaC21H17F5N2O3
Molecular Weight440.37 g/mol
Exact Mass440.12
IUPAC Name3-[3,5-difluoro-4-[[1-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
SMILESCc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cn1
InChIInChI=1S/C21H17F5N2O3/c1-12-2-4-14(10-27-12)28-7-6-15(21(24,25)26)18(28)11-31-20-16(22)8-13(9-17(20)23)3-5-19(29)30/h2,4,6-10H,3,5,11H2,1H3,(H,29,30)
InChIKeyUZVATQQJWNYEIA-UHFFFAOYSA-N
XLogP5.07
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[[1-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-difluoro-4-[[1-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid (CID 90407659) is 3-[3,5-difluoro-4-[[1-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-[[1-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-[[1-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid is Cc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cn1.
What is the InChIKey of 3-[3,5-difluoro-4-[[1-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?
The InChIKey is UZVATQQJWNYEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N2O3/c1-12-2-4-14(10-27-12)28-7-6-15(21(24,25)26)18(28)11-31-20-16(22)8-13(9-17(20)23)3-5-19(29)30/h2,4,6-10H,3,5,11H2,1H3,(H,29,30).
What are the key properties of 3-[3,5-difluoro-4-[[1-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?
3-[3,5-difluoro-4-[[1-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 440.37 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-[[1-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 90407659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).