5-[1-(benzenesulfonyl)-5-fluoro-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C25H19FIN3O4S — CID 118552006

IUPAC5-[1-(benzenesulfonyl)-5-fluoro-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2c(F)cnc3c2cc(I)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C25H19FIN3O4S/c26-21-15-29-25-20(13-23(27)30(25)35(31,32)19-4-2-1-3-5-19)24(21)16-6-7-22(17(12-16)14-28)34-18-8-10-33-11-9-18/h1-7,12-13,15,18H,8-11H2
InChIKeyMRPDVIFEZVHGAU-UHFFFAOYSA-N
MW603.41 g/mol
LogP5.11
Rot. Bonds5

About 5-[1-(benzenesulfonyl)-5-fluoro-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[1-(benzenesulfonyl)-5-fluoro-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118552006) has the molecular formula C25H19FIN3O4S and a molecular weight of 603.41 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-5-fluoro-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-5-fluoro-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118552006
Molecular FormulaC25H19FIN3O4S
Molecular Weight603.41 g/mol
Exact Mass603.01
IUPAC Name5-[1-(benzenesulfonyl)-5-fluoro-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2c(F)cnc3c2cc(I)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C25H19FIN3O4S/c26-21-15-29-25-20(13-23(27)30(25)35(31,32)19-4-2-1-3-5-19)24(21)16-6-7-22(17(12-16)14-28)34-18-8-10-33-11-9-18/h1-7,12-13,15,18H,8-11H2
InChIKeyMRPDVIFEZVHGAU-UHFFFAOYSA-N
XLogP5.11
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.41
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-5-fluoro-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-5-fluoro-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118552006) is 5-[1-(benzenesulfonyl)-5-fluoro-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-5-fluoro-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-5-fluoro-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2c(F)cnc3c2cc(I)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-5-fluoro-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is MRPDVIFEZVHGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FIN3O4S/c26-21-15-29-25-20(13-23(27)30(25)35(31,32)19-4-2-1-3-5-19)24(21)16-6-7-22(17(12-16)14-28)34-18-8-10-33-11-9-18/h1-7,12-13,15,18H,8-11H2.
What are the key properties of 5-[1-(benzenesulfonyl)-5-fluoro-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[1-(benzenesulfonyl)-5-fluoro-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 603.41 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-5-fluoro-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118552006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).