8-fluoro-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridin-3-ylquinoline

C28H19FN4O2S — CID 135145475

IUPAC8-fluoro-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridin-3-ylquinoline
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(-c5cccnc5)c4c3)c3cccnc32)cc1
InChIInChI=1S/C28H19FN4O2S/c1-18-6-8-21(9-7-18)36(34,35)33-17-25(23-5-3-12-32-28(23)33)20-14-24-22(19-4-2-11-30-16-19)10-13-31-27(24)26(29)15-20/h2-17H,1H3
InChIKeyKMPQACQCJPSHDR-UHFFFAOYSA-N
MW494.55 g/mol
LogP6.00
Rot. Bonds4

About 8-fluoro-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridin-3-ylquinoline

8-fluoro-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridin-3-ylquinoline (PubChem CID 135145475) has the molecular formula C28H19FN4O2S and a molecular weight of 494.55 g/mol. Its IUPAC name is 8-fluoro-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridin-3-ylquinoline.

Molecular Properties

Compound Name8-fluoro-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridin-3-ylquinoline
PubChem CID135145475
Molecular FormulaC28H19FN4O2S
Molecular Weight494.55 g/mol
Exact Mass494.12
IUPAC Name8-fluoro-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridin-3-ylquinoline
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(-c5cccnc5)c4c3)c3cccnc32)cc1
InChIInChI=1S/C28H19FN4O2S/c1-18-6-8-21(9-7-18)36(34,35)33-17-25(23-5-3-12-32-28(23)33)20-14-24-22(19-4-2-11-30-16-19)10-13-31-27(24)26(29)15-20/h2-17H,1H3
InChIKeyKMPQACQCJPSHDR-UHFFFAOYSA-N
XLogP6.00
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridin-3-ylquinoline?
The IUPAC name of 8-fluoro-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridin-3-ylquinoline (CID 135145475) is 8-fluoro-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridin-3-ylquinoline.
What is the SMILES notation for 8-fluoro-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridin-3-ylquinoline?
The canonical SMILES for 8-fluoro-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridin-3-ylquinoline is Cc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(-c5cccnc5)c4c3)c3cccnc32)cc1.
What is the InChIKey of 8-fluoro-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridin-3-ylquinoline?
The InChIKey is KMPQACQCJPSHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19FN4O2S/c1-18-6-8-21(9-7-18)36(34,35)33-17-25(23-5-3-12-32-28(23)33)20-14-24-22(19-4-2-11-30-16-19)10-13-31-27(24)26(29)15-20/h2-17H,1H3.
What are the key properties of 8-fluoro-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridin-3-ylquinoline?
8-fluoro-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridin-3-ylquinoline has a molecular weight of 494.55 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridin-3-ylquinoline is sourced from PubChem (CID 135145475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).