(5S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-5-(3,5-difluorophenyl)-3-fluoro-2-iminopyrrolidine-1-carboxamide

C16H11F3N4O — CID 176536134

IUPAC(5S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-5-(3,5-difluorophenyl)-3-fluoro-2-iminopyrrolidine-1-carboxamide
SMILES[H]/N=C1\C(F)C[C@@H](c2cc(F)cc(F)c2)N1C(=O)NC1=C=C(C#N)C1
InChIInChI=1S/C16H11F3N4O/c17-10-3-9(4-11(18)5-10)14-6-13(19)15(21)23(14)16(24)22-12-1-8(2-12)7-20/h3-5,13-14,21H,1,6H2,(H,22,24)/b21-15+/t13?,14-/m0/s1
InChIKeyWLZVDCKZOUNIBN-VVAQMEKMSA-N
MW332.29 g/mol
LogP3.07
Rot. Bonds2

About (5S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-5-(3,5-difluorophenyl)-3-fluoro-2-iminopyrrolidine-1-carboxamide

(5S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-5-(3,5-difluorophenyl)-3-fluoro-2-iminopyrrolidine-1-carboxamide (PubChem CID 176536134) has the molecular formula C16H11F3N4O and a molecular weight of 332.29 g/mol. Its IUPAC name is (5S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-5-(3,5-difluorophenyl)-3-fluoro-2-iminopyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(5S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-5-(3,5-difluorophenyl)-3-fluoro-2-iminopyrrolidine-1-carboxamide
PubChem CID176536134
Molecular FormulaC16H11F3N4O
Molecular Weight332.29 g/mol
Exact Mass332.09
IUPAC Name(5S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-5-(3,5-difluorophenyl)-3-fluoro-2-iminopyrrolidine-1-carboxamide
SMILES[H]/N=C1\C(F)C[C@@H](c2cc(F)cc(F)c2)N1C(=O)NC1=C=C(C#N)C1
InChIInChI=1S/C16H11F3N4O/c17-10-3-9(4-11(18)5-10)14-6-13(19)15(21)23(14)16(24)22-12-1-8(2-12)7-20/h3-5,13-14,21H,1,6H2,(H,22,24)/b21-15+/t13?,14-/m0/s1
InChIKeyWLZVDCKZOUNIBN-VVAQMEKMSA-N
XLogP3.07
TPSA79.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-5-(3,5-difluorophenyl)-3-fluoro-2-iminopyrrolidine-1-carboxamide?
The IUPAC name of (5S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-5-(3,5-difluorophenyl)-3-fluoro-2-iminopyrrolidine-1-carboxamide (CID 176536134) is (5S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-5-(3,5-difluorophenyl)-3-fluoro-2-iminopyrrolidine-1-carboxamide.
What is the SMILES notation for (5S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-5-(3,5-difluorophenyl)-3-fluoro-2-iminopyrrolidine-1-carboxamide?
The canonical SMILES for (5S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-5-(3,5-difluorophenyl)-3-fluoro-2-iminopyrrolidine-1-carboxamide is [H]/N=C1\C(F)C[C@@H](c2cc(F)cc(F)c2)N1C(=O)NC1=C=C(C#N)C1.
What is the InChIKey of (5S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-5-(3,5-difluorophenyl)-3-fluoro-2-iminopyrrolidine-1-carboxamide?
The InChIKey is WLZVDCKZOUNIBN-VVAQMEKMSA-N. The full InChI is InChI=1S/C16H11F3N4O/c17-10-3-9(4-11(18)5-10)14-6-13(19)15(21)23(14)16(24)22-12-1-8(2-12)7-20/h3-5,13-14,21H,1,6H2,(H,22,24)/b21-15+/t13?,14-/m0/s1.
What are the key properties of (5S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-5-(3,5-difluorophenyl)-3-fluoro-2-iminopyrrolidine-1-carboxamide?
(5S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-5-(3,5-difluorophenyl)-3-fluoro-2-iminopyrrolidine-1-carboxamide has a molecular weight of 332.29 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-5-(3,5-difluorophenyl)-3-fluoro-2-iminopyrrolidine-1-carboxamide is sourced from PubChem (CID 176536134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).