N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyridazin-4-ylbenzamide

C16H14FN5O — CID 122590536

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyridazin-4-ylbenzamide
SMILESN#CN1CC[C@@H](NC(=O)c2ccc(-c3ccnnc3)cc2F)C1
InChIInChI=1S/C16H14FN5O/c17-15-7-11(12-3-5-19-20-8-12)1-2-14(15)16(23)21-13-4-6-22(9-13)10-18/h1-3,5,7-8,13H,4,6,9H2,(H,21,23)/t13-/m1/s1
InChIKeyZGOOADAFZDDZME-CYBMUJFWSA-N
MW311.32 g/mol
LogP1.57
Rot. Bonds3

About N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyridazin-4-ylbenzamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyridazin-4-ylbenzamide (PubChem CID 122590536) has the molecular formula C16H14FN5O and a molecular weight of 311.32 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyridazin-4-ylbenzamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyridazin-4-ylbenzamide
PubChem CID122590536
Molecular FormulaC16H14FN5O
Molecular Weight311.32 g/mol
Exact Mass311.12
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyridazin-4-ylbenzamide
SMILESN#CN1CC[C@@H](NC(=O)c2ccc(-c3ccnnc3)cc2F)C1
InChIInChI=1S/C16H14FN5O/c17-15-7-11(12-3-5-19-20-8-12)1-2-14(15)16(23)21-13-4-6-22(9-13)10-18/h1-3,5,7-8,13H,4,6,9H2,(H,21,23)/t13-/m1/s1
InChIKeyZGOOADAFZDDZME-CYBMUJFWSA-N
XLogP1.57
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyridazin-4-ylbenzamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyridazin-4-ylbenzamide (CID 122590536) is N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyridazin-4-ylbenzamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyridazin-4-ylbenzamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyridazin-4-ylbenzamide is N#CN1CC[C@@H](NC(=O)c2ccc(-c3ccnnc3)cc2F)C1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyridazin-4-ylbenzamide?
The InChIKey is ZGOOADAFZDDZME-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H14FN5O/c17-15-7-11(12-3-5-19-20-8-12)1-2-14(15)16(23)21-13-4-6-22(9-13)10-18/h1-3,5,7-8,13H,4,6,9H2,(H,21,23)/t13-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyridazin-4-ylbenzamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyridazin-4-ylbenzamide has a molecular weight of 311.32 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyridazin-4-ylbenzamide is sourced from PubChem (CID 122590536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).