piperidine-1-carbonitrile;N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]formamide

C22H24N8O — CID 142547807

IUPACpiperidine-1-carbonitrile;N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]formamide
SMILESN#CN1CCCCC1.O=CNCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIInChI=1S/C16H14N6O.C6H10N2/c23-10-17-6-3-11-8-13-12(4-7-18-16(13)21-11)14-9-20-22-15(14)2-1-5-19-22;7-6-8-4-2-1-3-5-8/h1-2,4-5,7-10H,3,6H2,(H,17,23)(H,18,21);1-5H2
InChIKeyPQCADQXHJIUQGP-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.51
Rot. Bonds5

About piperidine-1-carbonitrile;N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]formamide

piperidine-1-carbonitrile;N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]formamide (PubChem CID 142547807) has the molecular formula C22H24N8O and a molecular weight of 416.49 g/mol. Its IUPAC name is piperidine-1-carbonitrile;N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]formamide.

Molecular Properties

Compound Namepiperidine-1-carbonitrile;N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]formamide
PubChem CID142547807
Molecular FormulaC22H24N8O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Namepiperidine-1-carbonitrile;N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]formamide
SMILESN#CN1CCCCC1.O=CNCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIInChI=1S/C16H14N6O.C6H10N2/c23-10-17-6-3-11-8-13-12(4-7-18-16(13)21-11)14-9-20-22-15(14)2-1-5-19-22;7-6-8-4-2-1-3-5-8/h1-2,4-5,7-10H,3,6H2,(H,17,23)(H,18,21);1-5H2
InChIKeyPQCADQXHJIUQGP-UHFFFAOYSA-N
XLogP2.51
TPSA115.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of piperidine-1-carbonitrile;N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]formamide?
The IUPAC name of piperidine-1-carbonitrile;N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]formamide (CID 142547807) is piperidine-1-carbonitrile;N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]formamide.
What is the SMILES notation for piperidine-1-carbonitrile;N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]formamide?
The canonical SMILES for piperidine-1-carbonitrile;N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]formamide is N#CN1CCCCC1.O=CNCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.
What is the InChIKey of piperidine-1-carbonitrile;N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]formamide?
The InChIKey is PQCADQXHJIUQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O.C6H10N2/c23-10-17-6-3-11-8-13-12(4-7-18-16(13)21-11)14-9-20-22-15(14)2-1-5-19-22;7-6-8-4-2-1-3-5-8/h1-2,4-5,7-10H,3,6H2,(H,17,23)(H,18,21);1-5H2.
What are the key properties of piperidine-1-carbonitrile;N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]formamide?
piperidine-1-carbonitrile;N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]formamide has a molecular weight of 416.49 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for piperidine-1-carbonitrile;N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]formamide is sourced from PubChem (CID 142547807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).