1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoro-N-(1,3-oxazol-2-ylmethyl)ethanamine

C13H10BrF3N4O — CID 167090669

IUPAC1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoro-N-(1,3-oxazol-2-ylmethyl)ethanamine
SMILESFC(F)(F)C(NCc1ncco1)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C13H10BrF3N4O/c14-7-3-8-9(5-21-12(8)20-4-7)11(13(15,16)17)19-6-10-18-1-2-22-10/h1-5,11,19H,6H2,(H,20,21)
InChIKeyBAMLVFJAGIKAJX-UHFFFAOYSA-N
MW375.15 g/mol
LogP3.71
Rot. Bonds4

About 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoro-N-(1,3-oxazol-2-ylmethyl)ethanamine

1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoro-N-(1,3-oxazol-2-ylmethyl)ethanamine (PubChem CID 167090669) has the molecular formula C13H10BrF3N4O and a molecular weight of 375.15 g/mol. Its IUPAC name is 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoro-N-(1,3-oxazol-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoro-N-(1,3-oxazol-2-ylmethyl)ethanamine
PubChem CID167090669
Molecular FormulaC13H10BrF3N4O
Molecular Weight375.15 g/mol
Exact Mass374.00
IUPAC Name1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoro-N-(1,3-oxazol-2-ylmethyl)ethanamine
SMILESFC(F)(F)C(NCc1ncco1)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C13H10BrF3N4O/c14-7-3-8-9(5-21-12(8)20-4-7)11(13(15,16)17)19-6-10-18-1-2-22-10/h1-5,11,19H,6H2,(H,20,21)
InChIKeyBAMLVFJAGIKAJX-UHFFFAOYSA-N
XLogP3.71
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.15
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoro-N-(1,3-oxazol-2-ylmethyl)ethanamine?
The IUPAC name of 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoro-N-(1,3-oxazol-2-ylmethyl)ethanamine (CID 167090669) is 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoro-N-(1,3-oxazol-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoro-N-(1,3-oxazol-2-ylmethyl)ethanamine?
The canonical SMILES for 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoro-N-(1,3-oxazol-2-ylmethyl)ethanamine is FC(F)(F)C(NCc1ncco1)c1c[nH]c2ncc(Br)cc12.
What is the InChIKey of 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoro-N-(1,3-oxazol-2-ylmethyl)ethanamine?
The InChIKey is BAMLVFJAGIKAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N4O/c14-7-3-8-9(5-21-12(8)20-4-7)11(13(15,16)17)19-6-10-18-1-2-22-10/h1-5,11,19H,6H2,(H,20,21).
What are the key properties of 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoro-N-(1,3-oxazol-2-ylmethyl)ethanamine?
1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoro-N-(1,3-oxazol-2-ylmethyl)ethanamine has a molecular weight of 375.15 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoro-N-(1,3-oxazol-2-ylmethyl)ethanamine is sourced from PubChem (CID 167090669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).