5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile

C30H23FN4O3S — CID 118537454

IUPAC5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1F
InChIInChI=1S/C30H23FN4O3S/c31-28-11-8-22(18-23(28)20-32)26-12-13-33-30-27(26)19-29(35(30)39(36,37)25-4-2-1-3-5-25)21-6-9-24(10-7-21)34-14-16-38-17-15-34/h1-13,18-19H,14-17H2
InChIKeyXSZFJGMRXCYXMT-UHFFFAOYSA-N
MW538.60 g/mol
LogP5.45
Rot. Bonds5

About 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile

5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile (PubChem CID 118537454) has the molecular formula C30H23FN4O3S and a molecular weight of 538.60 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile
PubChem CID118537454
Molecular FormulaC30H23FN4O3S
Molecular Weight538.60 g/mol
Exact Mass538.15
IUPAC Name5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1F
InChIInChI=1S/C30H23FN4O3S/c31-28-11-8-22(18-23(28)20-32)26-12-13-33-30-27(26)19-29(35(30)39(36,37)25-4-2-1-3-5-25)21-6-9-24(10-7-21)34-14-16-38-17-15-34/h1-13,18-19H,14-17H2
InChIKeyXSZFJGMRXCYXMT-UHFFFAOYSA-N
XLogP5.45
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile (CID 118537454) is 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile is N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1F.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile?
The InChIKey is XSZFJGMRXCYXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN4O3S/c31-28-11-8-22(18-23(28)20-32)26-12-13-33-30-27(26)19-29(35(30)39(36,37)25-4-2-1-3-5-25)21-6-9-24(10-7-21)34-14-16-38-17-15-34/h1-13,18-19H,14-17H2.
What are the key properties of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile?
5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile has a molecular weight of 538.60 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118537454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).