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

C16H19FN4O — CID 122590390

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyrrolidin-1-ylbenzamide
SMILESN#CN1CC[C@@H](NC(=O)c2ccc(N3CCCC3)cc2F)C1
InChIInChI=1S/C16H19FN4O/c17-15-9-13(21-6-1-2-7-21)3-4-14(15)16(22)19-12-5-8-20(10-12)11-18/h3-4,9,12H,1-2,5-8,10H2,(H,19,22)/t12-/m1/s1
InChIKeyWALBHSXBGAUZKG-GFCCVEGCSA-N
MW302.35 g/mol
LogP1.71
Rot. Bonds3

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

N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyrrolidin-1-ylbenzamide (PubChem CID 122590390) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyrrolidin-1-ylbenzamide
PubChem CID122590390
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyrrolidin-1-ylbenzamide
SMILESN#CN1CC[C@@H](NC(=O)c2ccc(N3CCCC3)cc2F)C1
InChIInChI=1S/C16H19FN4O/c17-15-9-13(21-6-1-2-7-21)3-4-14(15)16(22)19-12-5-8-20(10-12)11-18/h3-4,9,12H,1-2,5-8,10H2,(H,19,22)/t12-/m1/s1
InChIKeyWALBHSXBGAUZKG-GFCCVEGCSA-N
XLogP1.71
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyrrolidin-1-ylbenzamide (CID 122590390) is N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyrrolidin-1-ylbenzamide is N#CN1CC[C@@H](NC(=O)c2ccc(N3CCCC3)cc2F)C1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is WALBHSXBGAUZKG-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19FN4O/c17-15-9-13(21-6-1-2-7-21)3-4-14(15)16(22)19-12-5-8-20(10-12)11-18/h3-4,9,12H,1-2,5-8,10H2,(H,19,22)/t12-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyrrolidin-1-ylbenzamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 302.35 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 122590390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).