2-[[1-methyl-3-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl]oxy]acetic acid

C17H15F3N2O3 — CID 70856686

IUPAC2-[[1-methyl-3-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl]oxy]acetic acid
SMILESCN1CC(c2ccccc2)c2c(C(F)(F)F)cc(OCC(=O)O)nc21
InChIInChI=1S/C17H15F3N2O3/c1-22-8-11(10-5-3-2-4-6-10)15-12(17(18,19)20)7-13(21-16(15)22)25-9-14(23)24/h2-7,11H,8-9H2,1H3,(H,23,24)
InChIKeyQZHQYMUNRSKVHP-UHFFFAOYSA-N
MW352.31 g/mol
LogP3.15
Rot. Bonds4

About 2-[[1-methyl-3-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl]oxy]acetic acid

2-[[1-methyl-3-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl]oxy]acetic acid (PubChem CID 70856686) has the molecular formula C17H15F3N2O3 and a molecular weight of 352.31 g/mol. Its IUPAC name is 2-[[1-methyl-3-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[1-methyl-3-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl]oxy]acetic acid
PubChem CID70856686
Molecular FormulaC17H15F3N2O3
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC Name2-[[1-methyl-3-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl]oxy]acetic acid
SMILESCN1CC(c2ccccc2)c2c(C(F)(F)F)cc(OCC(=O)O)nc21
InChIInChI=1S/C17H15F3N2O3/c1-22-8-11(10-5-3-2-4-6-10)15-12(17(18,19)20)7-13(21-16(15)22)25-9-14(23)24/h2-7,11H,8-9H2,1H3,(H,23,24)
InChIKeyQZHQYMUNRSKVHP-UHFFFAOYSA-N
XLogP3.15
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-methyl-3-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[1-methyl-3-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl]oxy]acetic acid (CID 70856686) is 2-[[1-methyl-3-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[1-methyl-3-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[1-methyl-3-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl]oxy]acetic acid is CN1CC(c2ccccc2)c2c(C(F)(F)F)cc(OCC(=O)O)nc21.
What is the InChIKey of 2-[[1-methyl-3-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl]oxy]acetic acid?
The InChIKey is QZHQYMUNRSKVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3/c1-22-8-11(10-5-3-2-4-6-10)15-12(17(18,19)20)7-13(21-16(15)22)25-9-14(23)24/h2-7,11H,8-9H2,1H3,(H,23,24).
What are the key properties of 2-[[1-methyl-3-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl]oxy]acetic acid?
2-[[1-methyl-3-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl]oxy]acetic acid has a molecular weight of 352.31 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-methyl-3-phenyl-4-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl]oxy]acetic acid is sourced from PubChem (CID 70856686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).