3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)aniline;2,2,2-trifluoroacetic acid

C20H15F3N4O2 — CID 53313113

IUPAC3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)aniline;2,2,2-trifluoroacetic acid
SMILESNc1cccc(-c2c[nH]c3ncc(-c4cccnc4)cc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H14N4.C2HF3O2/c19-15-5-1-3-12(7-15)17-11-22-18-16(17)8-14(10-21-18)13-4-2-6-20-9-13;3-2(4,5)1(6)7/h1-11H,19H2,(H,21,22);(H,6,7)
InChIKeyAFAMRGDGXTWCJV-UHFFFAOYSA-N
MW400.36 g/mol
LogP4.51
Rot. Bonds2

About 3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)aniline;2,2,2-trifluoroacetic acid

3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)aniline;2,2,2-trifluoroacetic acid (PubChem CID 53313113) has the molecular formula C20H15F3N4O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is 3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)aniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)aniline;2,2,2-trifluoroacetic acid
PubChem CID53313113
Molecular FormulaC20H15F3N4O2
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC Name3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)aniline;2,2,2-trifluoroacetic acid
SMILESNc1cccc(-c2c[nH]c3ncc(-c4cccnc4)cc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H14N4.C2HF3O2/c19-15-5-1-3-12(7-15)17-11-22-18-16(17)8-14(10-21-18)13-4-2-6-20-9-13;3-2(4,5)1(6)7/h1-11H,19H2,(H,21,22);(H,6,7)
InChIKeyAFAMRGDGXTWCJV-UHFFFAOYSA-N
XLogP4.51
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)aniline;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)aniline;2,2,2-trifluoroacetic acid (CID 53313113) is 3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)aniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)aniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)aniline;2,2,2-trifluoroacetic acid is Nc1cccc(-c2c[nH]c3ncc(-c4cccnc4)cc23)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)aniline;2,2,2-trifluoroacetic acid?
The InChIKey is AFAMRGDGXTWCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4.C2HF3O2/c19-15-5-1-3-12(7-15)17-11-22-18-16(17)8-14(10-21-18)13-4-2-6-20-9-13;3-2(4,5)1(6)7/h1-11H,19H2,(H,21,22);(H,6,7).
What are the key properties of 3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)aniline;2,2,2-trifluoroacetic acid?
3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)aniline;2,2,2-trifluoroacetic acid has a molecular weight of 400.36 g/mol, XLogP of 4.51, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)aniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53313113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).