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

C26H18F3N3O4 — CID 44529964

IUPAC2-methyl-4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2c[nH]c3ncc(-c4cccc5ncccc45)cc23)ccc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C24H17N3O2.C2HF3O2/c1-14-10-15(7-8-17(14)24(28)29)21-13-27-23-20(21)11-16(12-26-23)18-4-2-6-22-19(18)5-3-9-25-22;3-2(4,5)1(6)7/h2-13H,1H3,(H,26,27)(H,28,29);(H,6,7)
InChIKeyPXCZLDWDKWGGMN-UHFFFAOYSA-N
MW493.44 g/mol
LogP6.09
Rot. Bonds3

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

2-methyl-4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 44529964) has the molecular formula C26H18F3N3O4 and a molecular weight of 493.44 g/mol. Its IUPAC name is 2-methyl-4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID44529964
Molecular FormulaC26H18F3N3O4
Molecular Weight493.44 g/mol
Exact Mass493.12
IUPAC Name2-methyl-4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2c[nH]c3ncc(-c4cccc5ncccc45)cc23)ccc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C24H17N3O2.C2HF3O2/c1-14-10-15(7-8-17(14)24(28)29)21-13-27-23-20(21)11-16(12-26-23)18-4-2-6-22-19(18)5-3-9-25-22;3-2(4,5)1(6)7/h2-13H,1H3,(H,26,27)(H,28,29);(H,6,7)
InChIKeyPXCZLDWDKWGGMN-UHFFFAOYSA-N
XLogP6.09
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.44
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid;2,2,2-trifluoroacetic acid (CID 44529964) is 2-methyl-4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid;2,2,2-trifluoroacetic acid is Cc1cc(-c2c[nH]c3ncc(-c4cccc5ncccc45)cc23)ccc1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PXCZLDWDKWGGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O2.C2HF3O2/c1-14-10-15(7-8-17(14)24(28)29)21-13-27-23-20(21)11-16(12-26-23)18-4-2-6-22-19(18)5-3-9-25-22;3-2(4,5)1(6)7/h2-13H,1H3,(H,26,27)(H,28,29);(H,6,7).
What are the key properties of 2-methyl-4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid;2,2,2-trifluoroacetic acid?
2-methyl-4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 493.44 g/mol, XLogP of 6.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).