(2S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-2-(3,4-difluorophenyl)-5-iminopyrrolidine-1-carboxamide

C16H12F2N4O — CID 176536133

IUPAC(2S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-2-(3,4-difluorophenyl)-5-iminopyrrolidine-1-carboxamide
SMILES[H]/N=C1\CC[C@@H](c2ccc(F)c(F)c2)N1C(=O)NC1=C=C(C#N)C1
InChIInChI=1S/C16H12F2N4O/c17-12-2-1-10(7-13(12)18)14-3-4-15(20)22(14)16(23)21-11-5-9(6-11)8-19/h1-2,7,14,20H,3-5H2,(H,21,23)/b20-15+/t14-/m0/s1
InChIKeyKZPZGZMWDGCMCZ-SPPQWUQUSA-N
MW314.30 g/mol
LogP3.13
Rot. Bonds2

About (2S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-2-(3,4-difluorophenyl)-5-iminopyrrolidine-1-carboxamide

(2S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-2-(3,4-difluorophenyl)-5-iminopyrrolidine-1-carboxamide (PubChem CID 176536133) has the molecular formula C16H12F2N4O and a molecular weight of 314.30 g/mol. Its IUPAC name is (2S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-2-(3,4-difluorophenyl)-5-iminopyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-2-(3,4-difluorophenyl)-5-iminopyrrolidine-1-carboxamide
PubChem CID176536133
Molecular FormulaC16H12F2N4O
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Name(2S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-2-(3,4-difluorophenyl)-5-iminopyrrolidine-1-carboxamide
SMILES[H]/N=C1\CC[C@@H](c2ccc(F)c(F)c2)N1C(=O)NC1=C=C(C#N)C1
InChIInChI=1S/C16H12F2N4O/c17-12-2-1-10(7-13(12)18)14-3-4-15(20)22(14)16(23)21-11-5-9(6-11)8-19/h1-2,7,14,20H,3-5H2,(H,21,23)/b20-15+/t14-/m0/s1
InChIKeyKZPZGZMWDGCMCZ-SPPQWUQUSA-N
XLogP3.13
TPSA79.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 53.13
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 (2S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-2-(3,4-difluorophenyl)-5-iminopyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-2-(3,4-difluorophenyl)-5-iminopyrrolidine-1-carboxamide (CID 176536133) is (2S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-2-(3,4-difluorophenyl)-5-iminopyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-2-(3,4-difluorophenyl)-5-iminopyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-2-(3,4-difluorophenyl)-5-iminopyrrolidine-1-carboxamide is [H]/N=C1\CC[C@@H](c2ccc(F)c(F)c2)N1C(=O)NC1=C=C(C#N)C1.
What is the InChIKey of (2S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-2-(3,4-difluorophenyl)-5-iminopyrrolidine-1-carboxamide?
The InChIKey is KZPZGZMWDGCMCZ-SPPQWUQUSA-N. The full InChI is InChI=1S/C16H12F2N4O/c17-12-2-1-10(7-13(12)18)14-3-4-15(20)22(14)16(23)21-11-5-9(6-11)8-19/h1-2,7,14,20H,3-5H2,(H,21,23)/b20-15+/t14-/m0/s1.
What are the key properties of (2S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-2-(3,4-difluorophenyl)-5-iminopyrrolidine-1-carboxamide?
(2S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-2-(3,4-difluorophenyl)-5-iminopyrrolidine-1-carboxamide has a molecular weight of 314.30 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-cyanocyclobuta-1,2-dien-1-yl)-2-(3,4-difluorophenyl)-5-iminopyrrolidine-1-carboxamide is sourced from PubChem (CID 176536133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).