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

C21H15F3N4O4 — CID 44529972

IUPAC4-[5-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESNc1ccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H14N4O2.C2HF3O2/c20-17-6-5-13(8-21-17)14-7-15-16(10-23-18(15)22-9-14)11-1-3-12(4-2-11)19(24)25;3-2(4,5)1(6)7/h1-10H,(H2,20,21)(H,22,23)(H,24,25);(H,6,7)
InChIKeyNDSKJTPHVCOQNI-UHFFFAOYSA-N
MW444.37 g/mol
LogP4.21
Rot. Bonds3

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

4-[5-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 44529972) has the molecular formula C21H15F3N4O4 and a molecular weight of 444.37 g/mol. Its IUPAC name is 4-[5-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[5-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID44529972
Molecular FormulaC21H15F3N4O4
Molecular Weight444.37 g/mol
Exact Mass444.10
IUPAC Name4-[5-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESNc1ccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H14N4O2.C2HF3O2/c20-17-6-5-13(8-21-17)14-7-15-16(10-23-18(15)22-9-14)11-1-3-12(4-2-11)19(24)25;3-2(4,5)1(6)7/h1-10H,(H2,20,21)(H,22,23)(H,24,25);(H,6,7)
InChIKeyNDSKJTPHVCOQNI-UHFFFAOYSA-N
XLogP4.21
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[5-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 44529972) is 4-[5-(6-amino-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-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[5-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid is Nc1ccc(-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-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NDSKJTPHVCOQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2.C2HF3O2/c20-17-6-5-13(8-21-17)14-7-15-16(10-23-18(15)22-9-14)11-1-3-12(4-2-11)19(24)25;3-2(4,5)1(6)7/h1-10H,(H2,20,21)(H,22,23)(H,24,25);(H,6,7).
What are the key properties of 4-[5-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid?
4-[5-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 444.37 g/mol, XLogP of 4.21, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).