2-[4-[[3-(sulfinatoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3,4-oxadiazole

C13H13N6O3S- — CID 167168858

IUPAC2-[4-[[3-(sulfinatoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3,4-oxadiazole
SMILESO=S([O-])NC1CC(Nc2c(-c3nnco3)cnc3[nH]ccc23)C1
InChIInChI=1S/C13H14N6O3S/c20-23(21)19-8-3-7(4-8)17-11-9-1-2-14-12(9)15-5-10(11)13-18-16-6-22-13/h1-2,5-8,19H,3-4H2,(H,20,21)(H2,14,15,17)/p-1
InChIKeyNFRZLPDXGPMEKB-UHFFFAOYSA-M
MW333.35 g/mol
LogP0.94
Rot. Bonds5

About 2-[4-[[3-(sulfinatoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3,4-oxadiazole

2-[4-[[3-(sulfinatoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3,4-oxadiazole (PubChem CID 167168858) has the molecular formula C13H13N6O3S- and a molecular weight of 333.35 g/mol. Its IUPAC name is 2-[4-[[3-(sulfinatoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[[3-(sulfinatoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3,4-oxadiazole
PubChem CID167168858
Molecular FormulaC13H13N6O3S-
Molecular Weight333.35 g/mol
Exact Mass333.08
IUPAC Name2-[4-[[3-(sulfinatoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3,4-oxadiazole
SMILESO=S([O-])NC1CC(Nc2c(-c3nnco3)cnc3[nH]ccc23)C1
InChIInChI=1S/C13H14N6O3S/c20-23(21)19-8-3-7(4-8)17-11-9-1-2-14-12(9)15-5-10(11)13-18-16-6-22-13/h1-2,5-8,19H,3-4H2,(H,20,21)(H2,14,15,17)/p-1
InChIKeyNFRZLPDXGPMEKB-UHFFFAOYSA-M
XLogP0.94
TPSA131.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(sulfinatoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[[3-(sulfinatoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3,4-oxadiazole (CID 167168858) is 2-[4-[[3-(sulfinatoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[[3-(sulfinatoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[[3-(sulfinatoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3,4-oxadiazole is O=S([O-])NC1CC(Nc2c(-c3nnco3)cnc3[nH]ccc23)C1.
What is the InChIKey of 2-[4-[[3-(sulfinatoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3,4-oxadiazole?
The InChIKey is NFRZLPDXGPMEKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14N6O3S/c20-23(21)19-8-3-7(4-8)17-11-9-1-2-14-12(9)15-5-10(11)13-18-16-6-22-13/h1-2,5-8,19H,3-4H2,(H,20,21)(H2,14,15,17)/p-1.
What are the key properties of 2-[4-[[3-(sulfinatoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3,4-oxadiazole?
2-[4-[[3-(sulfinatoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3,4-oxadiazole has a molecular weight of 333.35 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(sulfinatoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 167168858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).