6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyridine-2-carboxylic acid

C25H17FN4O4S — CID 137355802

IUPAC6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyridine-2-carboxylic acid
SMILESCc1ccc(-c2cnc3c(c2)cc(-c2ccc(F)nc2)n3S(=O)(=O)c2ccccc2)nc1C(=O)O
InChIInChI=1S/C25H17FN4O4S/c1-15-7-9-20(29-23(15)25(31)32)18-11-17-12-21(16-8-10-22(26)27-13-16)30(24(17)28-14-18)35(33,34)19-5-3-2-4-6-19/h2-14H,1H3,(H,31,32)
InChIKeyPQBYZGTZPXXEON-UHFFFAOYSA-N
MW488.50 g/mol
LogP4.54
Rot. Bonds5

About 6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyridine-2-carboxylic acid

6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyridine-2-carboxylic acid (PubChem CID 137355802) has the molecular formula C25H17FN4O4S and a molecular weight of 488.50 g/mol. Its IUPAC name is 6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyridine-2-carboxylic acid
PubChem CID137355802
Molecular FormulaC25H17FN4O4S
Molecular Weight488.50 g/mol
Exact Mass488.10
IUPAC Name6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyridine-2-carboxylic acid
SMILESCc1ccc(-c2cnc3c(c2)cc(-c2ccc(F)nc2)n3S(=O)(=O)c2ccccc2)nc1C(=O)O
InChIInChI=1S/C25H17FN4O4S/c1-15-7-9-20(29-23(15)25(31)32)18-11-17-12-21(16-8-10-22(26)27-13-16)30(24(17)28-14-18)35(33,34)19-5-3-2-4-6-19/h2-14H,1H3,(H,31,32)
InChIKeyPQBYZGTZPXXEON-UHFFFAOYSA-N
XLogP4.54
TPSA115.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyridine-2-carboxylic acid?
The IUPAC name of 6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyridine-2-carboxylic acid (CID 137355802) is 6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyridine-2-carboxylic acid?
The canonical SMILES for 6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyridine-2-carboxylic acid is Cc1ccc(-c2cnc3c(c2)cc(-c2ccc(F)nc2)n3S(=O)(=O)c2ccccc2)nc1C(=O)O.
What is the InChIKey of 6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyridine-2-carboxylic acid?
The InChIKey is PQBYZGTZPXXEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN4O4S/c1-15-7-9-20(29-23(15)25(31)32)18-11-17-12-21(16-8-10-22(26)27-13-16)30(24(17)28-14-18)35(33,34)19-5-3-2-4-6-19/h2-14H,1H3,(H,31,32).
What are the key properties of 6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyridine-2-carboxylic acid?
6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyridine-2-carboxylic acid has a molecular weight of 488.50 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 137355802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).