2-fluoro-5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile

C18H16FN5O2S — CID 25191112

IUPAC2-fluoro-5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile
SMILESN#Cc1cc(S(=O)(=O)n2cc(N3CCNCC3)c3ncccc32)ccc1F
InChIInChI=1S/C18H16FN5O2S/c19-15-4-3-14(10-13(15)11-20)27(25,26)24-12-17(23-8-6-21-7-9-23)18-16(24)2-1-5-22-18/h1-5,10,12,21H,6-9H2
InChIKeySZAGRMMOJJLJRW-UHFFFAOYSA-N
MW385.42 g/mol
LogP1.69
Rot. Bonds3

About 2-fluoro-5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile

2-fluoro-5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile (PubChem CID 25191112) has the molecular formula C18H16FN5O2S and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-fluoro-5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name2-fluoro-5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile
PubChem CID25191112
Molecular FormulaC18H16FN5O2S
Molecular Weight385.42 g/mol
Exact Mass385.10
IUPAC Name2-fluoro-5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile
SMILESN#Cc1cc(S(=O)(=O)n2cc(N3CCNCC3)c3ncccc32)ccc1F
InChIInChI=1S/C18H16FN5O2S/c19-15-4-3-14(10-13(15)11-20)27(25,26)24-12-17(23-8-6-21-7-9-23)18-16(24)2-1-5-22-18/h1-5,10,12,21H,6-9H2
InChIKeySZAGRMMOJJLJRW-UHFFFAOYSA-N
XLogP1.69
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 2-fluoro-5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile (CID 25191112) is 2-fluoro-5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 2-fluoro-5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 2-fluoro-5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile is N#Cc1cc(S(=O)(=O)n2cc(N3CCNCC3)c3ncccc32)ccc1F.
What is the InChIKey of 2-fluoro-5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile?
The InChIKey is SZAGRMMOJJLJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O2S/c19-15-4-3-14(10-13(15)11-20)27(25,26)24-12-17(23-8-6-21-7-9-23)18-16(24)2-1-5-22-18/h1-5,10,12,21H,6-9H2.
What are the key properties of 2-fluoro-5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile?
2-fluoro-5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile has a molecular weight of 385.42 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 25191112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).