1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid

C15H10F3N3O2 — CID 66646921

IUPAC1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2cc(C(F)(F)F)cnc2n1Cc1ccncc1
InChIInChI=1S/C15H10F3N3O2/c16-15(17,18)11-5-10-6-12(14(22)23)21(13(10)20-7-11)8-9-1-3-19-4-2-9/h1-7H,8H2,(H,22,23)
InChIKeyLVFGZVIDDWQJGN-UHFFFAOYSA-N
MW321.26 g/mol
LogP3.20
Rot. Bonds3

About 1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid

1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 66646921) has the molecular formula C15H10F3N3O2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID66646921
Molecular FormulaC15H10F3N3O2
Molecular Weight321.26 g/mol
Exact Mass321.07
IUPAC Name1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2cc(C(F)(F)F)cnc2n1Cc1ccncc1
InChIInChI=1S/C15H10F3N3O2/c16-15(17,18)11-5-10-6-12(14(22)23)21(13(10)20-7-11)8-9-1-3-19-4-2-9/h1-7H,8H2,(H,22,23)
InChIKeyLVFGZVIDDWQJGN-UHFFFAOYSA-N
XLogP3.20
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 66646921) is 1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid is O=C(O)c1cc2cc(C(F)(F)F)cnc2n1Cc1ccncc1.
What is the InChIKey of 1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is LVFGZVIDDWQJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O2/c16-15(17,18)11-5-10-6-12(14(22)23)21(13(10)20-7-11)8-9-1-3-19-4-2-9/h1-7H,8H2,(H,22,23).
What are the key properties of 1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid?
1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 321.26 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 66646921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).