1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine;propanoic acid

C18H16F4N2O2 — CID 66908094

IUPAC1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine;propanoic acid
SMILESCCC(=O)O.Fc1cccc(Cn2ccc3nc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C15H10F4N2.C3H6O2/c16-11-3-1-2-10(8-11)9-21-7-6-12-13(21)4-5-14(20-12)15(17,18)19;1-2-3(4)5/h1-8H,9H2;2H2,1H3,(H,4,5)
InChIKeyDEJGTZWBUHUPKW-UHFFFAOYSA-N
MW368.33 g/mol
LogP4.72
Rot. Bonds3

About 1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine;propanoic acid

1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine;propanoic acid (PubChem CID 66908094) has the molecular formula C18H16F4N2O2 and a molecular weight of 368.33 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine;propanoic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine;propanoic acid
PubChem CID66908094
Molecular FormulaC18H16F4N2O2
Molecular Weight368.33 g/mol
Exact Mass368.11
IUPAC Name1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine;propanoic acid
SMILESCCC(=O)O.Fc1cccc(Cn2ccc3nc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C15H10F4N2.C3H6O2/c16-11-3-1-2-10(8-11)9-21-7-6-12-13(21)4-5-14(20-12)15(17,18)19;1-2-3(4)5/h1-8H,9H2;2H2,1H3,(H,4,5)
InChIKeyDEJGTZWBUHUPKW-UHFFFAOYSA-N
XLogP4.72
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine;propanoic acid?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine;propanoic acid (CID 66908094) is 1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine;propanoic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine;propanoic acid?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine;propanoic acid is CCC(=O)O.Fc1cccc(Cn2ccc3nc(C(F)(F)F)ccc32)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine;propanoic acid?
The InChIKey is DEJGTZWBUHUPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N2.C3H6O2/c16-11-3-1-2-10(8-11)9-21-7-6-12-13(21)4-5-14(20-12)15(17,18)19;1-2-3(4)5/h1-8H,9H2;2H2,1H3,(H,4,5).
What are the key properties of 1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine;propanoic acid?
1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine;propanoic acid has a molecular weight of 368.33 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine;propanoic acid is sourced from PubChem (CID 66908094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).