3-[4-fluoro-5-(6-piperidin-1-yl-2-pyridinyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile

C18H25FN6 — CID 165112474

IUPAC3-[4-fluoro-5-(6-piperidin-1-yl-2-pyridinyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(C2NNC(c3cccc(N4CCCCC4)n3)C2F)C1
InChIInChI=1S/C18H25FN6/c19-16-17(13-7-10-24(11-13)12-20)22-23-18(16)14-5-4-6-15(21-14)25-8-2-1-3-9-25/h4-6,13,16-18,22-23H,1-3,7-11H2
InChIKeyQTBNFOSDCRYKSD-UHFFFAOYSA-N
MW344.44 g/mol
LogP1.73
Rot. Bonds3

About 3-[4-fluoro-5-(6-piperidin-1-yl-2-pyridinyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile

3-[4-fluoro-5-(6-piperidin-1-yl-2-pyridinyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile (PubChem CID 165112474) has the molecular formula C18H25FN6 and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-[4-fluoro-5-(6-piperidin-1-yl-2-pyridinyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-[4-fluoro-5-(6-piperidin-1-yl-2-pyridinyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile
PubChem CID165112474
Molecular FormulaC18H25FN6
Molecular Weight344.44 g/mol
Exact Mass344.21
IUPAC Name3-[4-fluoro-5-(6-piperidin-1-yl-2-pyridinyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(C2NNC(c3cccc(N4CCCCC4)n3)C2F)C1
InChIInChI=1S/C18H25FN6/c19-16-17(13-7-10-24(11-13)12-20)22-23-18(16)14-5-4-6-15(21-14)25-8-2-1-3-9-25/h4-6,13,16-18,22-23H,1-3,7-11H2
InChIKeyQTBNFOSDCRYKSD-UHFFFAOYSA-N
XLogP1.73
TPSA67.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-5-(6-piperidin-1-yl-2-pyridinyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-[4-fluoro-5-(6-piperidin-1-yl-2-pyridinyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile (CID 165112474) is 3-[4-fluoro-5-(6-piperidin-1-yl-2-pyridinyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-[4-fluoro-5-(6-piperidin-1-yl-2-pyridinyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-[4-fluoro-5-(6-piperidin-1-yl-2-pyridinyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile is N#CN1CCC(C2NNC(c3cccc(N4CCCCC4)n3)C2F)C1.
What is the InChIKey of 3-[4-fluoro-5-(6-piperidin-1-yl-2-pyridinyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile?
The InChIKey is QTBNFOSDCRYKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN6/c19-16-17(13-7-10-24(11-13)12-20)22-23-18(16)14-5-4-6-15(21-14)25-8-2-1-3-9-25/h4-6,13,16-18,22-23H,1-3,7-11H2.
What are the key properties of 3-[4-fluoro-5-(6-piperidin-1-yl-2-pyridinyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile?
3-[4-fluoro-5-(6-piperidin-1-yl-2-pyridinyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile has a molecular weight of 344.44 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-5-(6-piperidin-1-yl-2-pyridinyl)pyrazolidin-3-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 165112474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).