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

C17H16F3N3O2 — CID 66907795

IUPACpropanoic acid;1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine
SMILESCCC(=O)O.FC(F)(F)c1cnc2c(ccn2Cc2ccncc2)c1
InChIInChI=1S/C14H10F3N3.C3H6O2/c15-14(16,17)12-7-11-3-6-20(13(11)19-8-12)9-10-1-4-18-5-2-10;1-2-3(4)5/h1-8H,9H2;2H2,1H3,(H,4,5)
InChIKeyPSEYZNQVNIIIJB-UHFFFAOYSA-N
MW351.33 g/mol
LogP3.98
Rot. Bonds3

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

propanoic acid;1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine (PubChem CID 66907795) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is propanoic acid;1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Namepropanoic acid;1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine
PubChem CID66907795
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Namepropanoic acid;1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine
SMILESCCC(=O)O.FC(F)(F)c1cnc2c(ccn2Cc2ccncc2)c1
InChIInChI=1S/C14H10F3N3.C3H6O2/c15-14(16,17)12-7-11-3-6-20(13(11)19-8-12)9-10-1-4-18-5-2-10;1-2-3(4)5/h1-8H,9H2;2H2,1H3,(H,4,5)
InChIKeyPSEYZNQVNIIIJB-UHFFFAOYSA-N
XLogP3.98
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propanoic acid;1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of propanoic acid;1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine (CID 66907795) is propanoic acid;1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for propanoic acid;1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for propanoic acid;1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine is CCC(=O)O.FC(F)(F)c1cnc2c(ccn2Cc2ccncc2)c1.
What is the InChIKey of propanoic acid;1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine?
The InChIKey is PSEYZNQVNIIIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3.C3H6O2/c15-14(16,17)12-7-11-3-6-20(13(11)19-8-12)9-10-1-4-18-5-2-10;1-2-3(4)5/h1-8H,9H2;2H2,1H3,(H,4,5).
What are the key properties of propanoic acid;1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine?
propanoic acid;1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine has a molecular weight of 351.33 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propanoic acid;1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 66907795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).