4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid

C22H16F3N3O5 — CID 44529739

IUPAC4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H15N3O3.C2HF3O2/c1-26-18-7-6-14(9-21-18)15-8-16-17(11-23-19(16)22-10-15)12-2-4-13(5-3-12)20(24)25;3-2(4,5)1(6)7/h2-11H,1H3,(H,22,23)(H,24,25);(H,6,7)
InChIKeyFFUWSNYRMSBYGU-UHFFFAOYSA-N
MW459.38 g/mol
LogP4.63
Rot. Bonds4

About 4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid

4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 44529739) has the molecular formula C22H16F3N3O5 and a molecular weight of 459.38 g/mol. Its IUPAC name is 4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID44529739
Molecular FormulaC22H16F3N3O5
Molecular Weight459.38 g/mol
Exact Mass459.10
IUPAC Name4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H15N3O3.C2HF3O2/c1-26-18-7-6-14(9-21-18)15-8-16-17(11-23-19(16)22-10-15)12-2-4-13(5-3-12)20(24)25;3-2(4,5)1(6)7/h2-11H,1H3,(H,22,23)(H,24,25);(H,6,7)
InChIKeyFFUWSNYRMSBYGU-UHFFFAOYSA-N
XLogP4.63
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 44529739) is 4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid is COc1ccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FFUWSNYRMSBYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3.C2HF3O2/c1-26-18-7-6-14(9-21-18)15-8-16-17(11-23-19(16)22-10-15)12-2-4-13(5-3-12)20(24)25;3-2(4,5)1(6)7/h2-11H,1H3,(H,22,23)(H,24,25);(H,6,7).
What are the key properties of 4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid?
4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 459.38 g/mol, XLogP of 4.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).