(5S)-N-(4-cyanocyclopenta-2,3-dien-1-yl)-3-fluoro-2-imino-5-phenylpyrrolidine-1-carboxamide

C17H15FN4O — CID 170593016

IUPAC(5S)-N-(4-cyanocyclopenta-2,3-dien-1-yl)-3-fluoro-2-imino-5-phenylpyrrolidine-1-carboxamide
SMILES[H]/N=C1\C(F)C[C@@H](c2ccccc2)N1C(=O)NC1C=C=C(C#N)C1
InChIInChI=1S/C17H15FN4O/c18-14-9-15(12-4-2-1-3-5-12)22(16(14)20)17(23)21-13-7-6-11(8-13)10-19/h1-5,7,13-15,20H,8-9H2,(H,21,23)/b20-16+/t13?,14?,15-/m0/s1
InChIKeyREKACVRACCJZDJ-KSNINZNJSA-N
MW310.33 g/mol
LogP2.84
Rot. Bonds2

About (5S)-N-(4-cyanocyclopenta-2,3-dien-1-yl)-3-fluoro-2-imino-5-phenylpyrrolidine-1-carboxamide

(5S)-N-(4-cyanocyclopenta-2,3-dien-1-yl)-3-fluoro-2-imino-5-phenylpyrrolidine-1-carboxamide (PubChem CID 170593016) has the molecular formula C17H15FN4O and a molecular weight of 310.33 g/mol. Its IUPAC name is (5S)-N-(4-cyanocyclopenta-2,3-dien-1-yl)-3-fluoro-2-imino-5-phenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(5S)-N-(4-cyanocyclopenta-2,3-dien-1-yl)-3-fluoro-2-imino-5-phenylpyrrolidine-1-carboxamide
PubChem CID170593016
Molecular FormulaC17H15FN4O
Molecular Weight310.33 g/mol
Exact Mass310.12
IUPAC Name(5S)-N-(4-cyanocyclopenta-2,3-dien-1-yl)-3-fluoro-2-imino-5-phenylpyrrolidine-1-carboxamide
SMILES[H]/N=C1\C(F)C[C@@H](c2ccccc2)N1C(=O)NC1C=C=C(C#N)C1
InChIInChI=1S/C17H15FN4O/c18-14-9-15(12-4-2-1-3-5-12)22(16(14)20)17(23)21-13-7-6-11(8-13)10-19/h1-5,7,13-15,20H,8-9H2,(H,21,23)/b20-16+/t13?,14?,15-/m0/s1
InChIKeyREKACVRACCJZDJ-KSNINZNJSA-N
XLogP2.84
TPSA79.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (5S)-N-(4-cyanocyclopenta-2,3-dien-1-yl)-3-fluoro-2-imino-5-phenylpyrrolidine-1-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(4-cyanocyclopenta-2,3-dien-1-yl)-3-fluoro-2-imino-5-phenylpyrrolidine-1-carboxamide?
The IUPAC name of (5S)-N-(4-cyanocyclopenta-2,3-dien-1-yl)-3-fluoro-2-imino-5-phenylpyrrolidine-1-carboxamide (CID 170593016) is (5S)-N-(4-cyanocyclopenta-2,3-dien-1-yl)-3-fluoro-2-imino-5-phenylpyrrolidine-1-carboxamide.
What is the SMILES notation for (5S)-N-(4-cyanocyclopenta-2,3-dien-1-yl)-3-fluoro-2-imino-5-phenylpyrrolidine-1-carboxamide?
The canonical SMILES for (5S)-N-(4-cyanocyclopenta-2,3-dien-1-yl)-3-fluoro-2-imino-5-phenylpyrrolidine-1-carboxamide is [H]/N=C1\C(F)C[C@@H](c2ccccc2)N1C(=O)NC1C=C=C(C#N)C1.
What is the InChIKey of (5S)-N-(4-cyanocyclopenta-2,3-dien-1-yl)-3-fluoro-2-imino-5-phenylpyrrolidine-1-carboxamide?
The InChIKey is REKACVRACCJZDJ-KSNINZNJSA-N. The full InChI is InChI=1S/C17H15FN4O/c18-14-9-15(12-4-2-1-3-5-12)22(16(14)20)17(23)21-13-7-6-11(8-13)10-19/h1-5,7,13-15,20H,8-9H2,(H,21,23)/b20-16+/t13?,14?,15-/m0/s1.
What are the key properties of (5S)-N-(4-cyanocyclopenta-2,3-dien-1-yl)-3-fluoro-2-imino-5-phenylpyrrolidine-1-carboxamide?
(5S)-N-(4-cyanocyclopenta-2,3-dien-1-yl)-3-fluoro-2-imino-5-phenylpyrrolidine-1-carboxamide has a molecular weight of 310.33 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(4-cyanocyclopenta-2,3-dien-1-yl)-3-fluoro-2-imino-5-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 170593016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).