2-[4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid;2,2,2-trifluoroacetic acid

C26H18F3N3O4 — CID 44529955

IUPAC2-[4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)Cc1ccc(-c2c[nH]c3ncc(-c4cccc5ncccc45)cc23)cc1
InChIInChI=1S/C24H17N3O2.C2HF3O2/c28-23(29)11-15-6-8-16(9-7-15)21-14-27-24-20(21)12-17(13-26-24)18-3-1-5-22-19(18)4-2-10-25-22;3-2(4,5)1(6)7/h1-10,12-14H,11H2,(H,26,27)(H,28,29);(H,6,7)
InChIKeyOVONKDMJFWIMLW-UHFFFAOYSA-N
MW493.44 g/mol
LogP5.71
Rot. Bonds4

About 2-[4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid;2,2,2-trifluoroacetic acid

2-[4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 44529955) has the molecular formula C26H18F3N3O4 and a molecular weight of 493.44 g/mol. Its IUPAC name is 2-[4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID44529955
Molecular FormulaC26H18F3N3O4
Molecular Weight493.44 g/mol
Exact Mass493.12
IUPAC Name2-[4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)Cc1ccc(-c2c[nH]c3ncc(-c4cccc5ncccc45)cc23)cc1
InChIInChI=1S/C24H17N3O2.C2HF3O2/c28-23(29)11-15-6-8-16(9-7-15)21-14-27-24-20(21)12-17(13-26-24)18-3-1-5-22-19(18)4-2-10-25-22;3-2(4,5)1(6)7/h1-10,12-14H,11H2,(H,26,27)(H,28,29);(H,6,7)
InChIKeyOVONKDMJFWIMLW-UHFFFAOYSA-N
XLogP5.71
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.44
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid;2,2,2-trifluoroacetic acid (CID 44529955) is 2-[4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)Cc1ccc(-c2c[nH]c3ncc(-c4cccc5ncccc45)cc23)cc1.
What is the InChIKey of 2-[4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OVONKDMJFWIMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O2.C2HF3O2/c28-23(29)11-15-6-8-16(9-7-15)21-14-27-24-20(21)12-17(13-26-24)18-3-1-5-22-19(18)4-2-10-25-22;3-2(4,5)1(6)7/h1-10,12-14H,11H2,(H,26,27)(H,28,29);(H,6,7).
What are the key properties of 2-[4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid;2,2,2-trifluoroacetic acid?
2-[4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 493.44 g/mol, XLogP of 5.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).