N-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid

C18H14F3N3O4 — CID 56603508

IUPACN-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Nc1cccc(Oc2ccnc3[nH]ccc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H13N3O2.C2HF3O2/c1-2-15(20)19-11-4-3-5-12(10-11)21-14-7-9-18-16-13(14)6-8-17-16;3-2(4,5)1(6)7/h2-10H,1H2,(H,17,18)(H,19,20);(H,6,7)
InChIKeyFJTDGCYLJUXKCZ-UHFFFAOYSA-N
MW393.32 g/mol
LogP4.11
Rot. Bonds4

About N-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid

N-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 56603508) has the molecular formula C18H14F3N3O4 and a molecular weight of 393.32 g/mol. Its IUPAC name is N-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
PubChem CID56603508
Molecular FormulaC18H14F3N3O4
Molecular Weight393.32 g/mol
Exact Mass393.09
IUPAC NameN-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Nc1cccc(Oc2ccnc3[nH]ccc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H13N3O2.C2HF3O2/c1-2-15(20)19-11-4-3-5-12(10-11)21-14-7-9-18-16-13(14)6-8-17-16;3-2(4,5)1(6)7/h2-10H,1H2,(H,17,18)(H,19,20);(H,6,7)
InChIKeyFJTDGCYLJUXKCZ-UHFFFAOYSA-N
XLogP4.11
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid (CID 56603508) is N-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid is C=CC(=O)Nc1cccc(Oc2ccnc3[nH]ccc23)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The InChIKey is FJTDGCYLJUXKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2.C2HF3O2/c1-2-15(20)19-11-4-3-5-12(10-11)21-14-7-9-18-16-13(14)6-8-17-16;3-2(4,5)1(6)7/h2-10H,1H2,(H,17,18)(H,19,20);(H,6,7).
What are the key properties of N-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
N-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 393.32 g/mol, XLogP of 4.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56603508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).