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

C21H17F5N2O4 — CID 90442468

IUPAC3-[3,5-difluoro-4-[[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cn1
InChIInChI=1S/C21H17F5N2O4/c1-31-18-4-3-13(10-27-18)28-7-6-14(21(24,25)26)17(28)11-32-20-15(22)8-12(9-16(20)23)2-5-19(29)30/h3-4,6-10H,2,5,11H2,1H3,(H,29,30)
InChIKeyDQTYDKUBXCUMHX-UHFFFAOYSA-N
MW456.37 g/mol
LogP4.77
Rot. Bonds8

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

3-[3,5-difluoro-4-[[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 90442468) has the molecular formula C21H17F5N2O4 and a molecular weight of 456.37 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
PubChem CID90442468
Molecular FormulaC21H17F5N2O4
Molecular Weight456.37 g/mol
Exact Mass456.11
IUPAC Name3-[3,5-difluoro-4-[[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cn1
InChIInChI=1S/C21H17F5N2O4/c1-31-18-4-3-13(10-27-18)28-7-6-14(21(24,25)26)17(28)11-32-20-15(22)8-12(9-16(20)23)2-5-19(29)30/h3-4,6-10H,2,5,11H2,1H3,(H,29,30)
InChIKeyDQTYDKUBXCUMHX-UHFFFAOYSA-N
XLogP4.77
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-difluoro-4-[[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid (CID 90442468) is 3-[3,5-difluoro-4-[[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-[[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-[[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid is COc1ccc(-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-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?
The InChIKey is DQTYDKUBXCUMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N2O4/c1-31-18-4-3-13(10-27-18)28-7-6-14(21(24,25)26)17(28)11-32-20-15(22)8-12(9-16(20)23)2-5-19(29)30/h3-4,6-10H,2,5,11H2,1H3,(H,29,30).
What are the key properties of 3-[3,5-difluoro-4-[[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid?
3-[3,5-difluoro-4-[[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 456.37 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-[[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 90442468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).