[5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl] 2-methylbutanoate

C13H13F3N2O2 — CID 174559902

IUPAC[5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)On1ccc2nc(C(F)(F)F)ccc21
InChIInChI=1S/C13H13F3N2O2/c1-3-8(2)12(19)20-18-7-6-9-10(18)4-5-11(17-9)13(14,15)16/h4-8H,3H2,1-2H3
InChIKeyGWHHOOFAKINCTI-UHFFFAOYSA-N
MW286.25 g/mol
LogP3.06
Rot. Bonds3

About [5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl] 2-methylbutanoate

[5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl] 2-methylbutanoate (PubChem CID 174559902) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is [5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl] 2-methylbutanoate
PubChem CID174559902
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name[5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)On1ccc2nc(C(F)(F)F)ccc21
InChIInChI=1S/C13H13F3N2O2/c1-3-8(2)12(19)20-18-7-6-9-10(18)4-5-11(17-9)13(14,15)16/h4-8H,3H2,1-2H3
InChIKeyGWHHOOFAKINCTI-UHFFFAOYSA-N
XLogP3.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl] 2-methylbutanoate?
The IUPAC name of [5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl] 2-methylbutanoate (CID 174559902) is [5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl] 2-methylbutanoate.
What is the SMILES notation for [5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl] 2-methylbutanoate?
The canonical SMILES for [5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl] 2-methylbutanoate is CCC(C)C(=O)On1ccc2nc(C(F)(F)F)ccc21.
What is the InChIKey of [5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl] 2-methylbutanoate?
The InChIKey is GWHHOOFAKINCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-3-8(2)12(19)20-18-7-6-9-10(18)4-5-11(17-9)13(14,15)16/h4-8H,3H2,1-2H3.
What are the key properties of [5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl] 2-methylbutanoate?
[5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl] 2-methylbutanoate has a molecular weight of 286.25 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl] 2-methylbutanoate is sourced from PubChem (CID 174559902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).