5-(2-oxo-1-pyrimidin-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoic acid

C19H11F3N4O3 — CID 175088523

IUPAC5-(2-oxo-1-pyrimidin-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(-c2ccnc3c2CC(=O)N3c2ncccn2)ccc1C(F)(F)F
InChIInChI=1S/C19H11F3N4O3/c20-19(21,22)14-3-2-10(8-13(14)17(28)29)11-4-7-23-16-12(11)9-15(27)26(16)18-24-5-1-6-25-18/h1-8H,9H2,(H,28,29)
InChIKeyVPTKOSDKLBTJCB-UHFFFAOYSA-N
MW400.32 g/mol
LogP3.48
Rot. Bonds3

About 5-(2-oxo-1-pyrimidin-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoic acid

5-(2-oxo-1-pyrimidin-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoic acid (PubChem CID 175088523) has the molecular formula C19H11F3N4O3 and a molecular weight of 400.32 g/mol. Its IUPAC name is 5-(2-oxo-1-pyrimidin-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-(2-oxo-1-pyrimidin-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoic acid
PubChem CID175088523
Molecular FormulaC19H11F3N4O3
Molecular Weight400.32 g/mol
Exact Mass400.08
IUPAC Name5-(2-oxo-1-pyrimidin-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(-c2ccnc3c2CC(=O)N3c2ncccn2)ccc1C(F)(F)F
InChIInChI=1S/C19H11F3N4O3/c20-19(21,22)14-3-2-10(8-13(14)17(28)29)11-4-7-23-16-12(11)9-15(27)26(16)18-24-5-1-6-25-18/h1-8H,9H2,(H,28,29)
InChIKeyVPTKOSDKLBTJCB-UHFFFAOYSA-N
XLogP3.48
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-oxo-1-pyrimidin-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-(2-oxo-1-pyrimidin-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoic acid (CID 175088523) is 5-(2-oxo-1-pyrimidin-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-(2-oxo-1-pyrimidin-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-(2-oxo-1-pyrimidin-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoic acid is O=C(O)c1cc(-c2ccnc3c2CC(=O)N3c2ncccn2)ccc1C(F)(F)F.
What is the InChIKey of 5-(2-oxo-1-pyrimidin-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoic acid?
The InChIKey is VPTKOSDKLBTJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N4O3/c20-19(21,22)14-3-2-10(8-13(14)17(28)29)11-4-7-23-16-12(11)9-15(27)26(16)18-24-5-1-6-25-18/h1-8H,9H2,(H,28,29).
What are the key properties of 5-(2-oxo-1-pyrimidin-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoic acid?
5-(2-oxo-1-pyrimidin-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoic acid has a molecular weight of 400.32 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-oxo-1-pyrimidin-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 175088523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).