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

C16H19FN4O — CID 122590391

IUPACN-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-pyrrolidin-1-ylbenzamide
SMILESN#CN1CCC(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)
InChIKeyWALBHSXBGAUZKG-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.71
Rot. Bonds3

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

N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-pyrrolidin-1-ylbenzamide (PubChem CID 122590391) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-pyrrolidin-1-ylbenzamide
PubChem CID122590391
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC NameN-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-pyrrolidin-1-ylbenzamide
SMILESN#CN1CCC(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)
InChIKeyWALBHSXBGAUZKG-UHFFFAOYSA-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'}

Analyze N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-pyrrolidin-1-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(pyrimidin-2-ylamino)benzamide
CID 122590464
N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(5-fluoro-2-methylpyrimidin-4-yl)benzamide
CID 122590417
N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(2-methylpyrimidin-4-yl)benzamide
CID 122590548
N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide
CID 122590619
N-cyclopropyl-2-fluoro-4-(4-piperidin-4-ylpiperidin-1-yl)benzamide
CID 71081149
N-(1-cyanopyrrolidin-3-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyridine-4-carboxamide
CID 134363537
N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide
CID 122590891
4-(4-cyclopropyl-1-methylpyrazol-3-yl)-N-[1-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide
CID 146585967
N-[1-(cyanomethyl)piperidin-4-yl]-2,4-difluorobenzamide
CID 63625204
2-fluoro-N-(1-phenylpiperidin-3-yl)benzamide
CID 136525999
2-fluoro-4-nitro-N-(1-phenylpiperidin-4-yl)benzamide
CID 86830352
4-cyano-2-fluoro-N-(4-piperidin-1-ylphenyl)benzamide
CID 675546

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-pyrrolidin-1-ylbenzamide (CID 122590391) is N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-pyrrolidin-1-ylbenzamide is N#CN1CCC(NC(=O)c2ccc(N3CCCC3)cc2F)C1.
What is the InChIKey of N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is WALBHSXBGAUZKG-UHFFFAOYSA-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).
What are the key properties of N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-pyrrolidin-1-ylbenzamide?
N-(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-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 122590391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).