4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(5-cyano-3-pyridinyl)piperidine-1-carboxamide

C20H18BrFN6O2 — CID 126592781

IUPAC4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(5-cyano-3-pyridinyl)piperidine-1-carboxamide
SMILESN#Cc1cncc(NC(=O)N2CCC(C(=O)/C(N)=N/c3ccc(F)c(Br)c3)CC2)c1
InChIInChI=1S/C20H18BrFN6O2/c21-16-8-14(1-2-17(16)22)26-19(24)18(29)13-3-5-28(6-4-13)20(30)27-15-7-12(9-23)10-25-11-15/h1-2,7-8,10-11,13H,3-6H2,(H2,24,26)(H,27,30)
InChIKeyLIDAZAQEUSRTLK-UHFFFAOYSA-N
MW473.31 g/mol
LogP3.36
Rot. Bonds4

About 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(5-cyano-3-pyridinyl)piperidine-1-carboxamide

4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(5-cyano-3-pyridinyl)piperidine-1-carboxamide (PubChem CID 126592781) has the molecular formula C20H18BrFN6O2 and a molecular weight of 473.31 g/mol. Its IUPAC name is 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(5-cyano-3-pyridinyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(5-cyano-3-pyridinyl)piperidine-1-carboxamide
PubChem CID126592781
Molecular FormulaC20H18BrFN6O2
Molecular Weight473.31 g/mol
Exact Mass472.07
IUPAC Name4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(5-cyano-3-pyridinyl)piperidine-1-carboxamide
SMILESN#Cc1cncc(NC(=O)N2CCC(C(=O)/C(N)=N/c3ccc(F)c(Br)c3)CC2)c1
InChIInChI=1S/C20H18BrFN6O2/c21-16-8-14(1-2-17(16)22)26-19(24)18(29)13-3-5-28(6-4-13)20(30)27-15-7-12(9-23)10-25-11-15/h1-2,7-8,10-11,13H,3-6H2,(H2,24,26)(H,27,30)
InChIKeyLIDAZAQEUSRTLK-UHFFFAOYSA-N
XLogP3.36
TPSA124.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.31
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(3-cyanophenyl)piperidine-1-carboxamide
CID 126592801
4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide
CID 126592772
4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-(methylamino)phenyl]piperidine-1-carboxamide
CID 145256925
N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylpyrrolidin-3-yl)ethanimidamide
CID 126593045
N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylazepan-4-yl)ethanimidamide
CID 126592834
4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide
CID 145256911
4-[(2Z)-2-(3-bromo-4-fluoroanilino)-2-iodoiminoacetyl]-N-(6-cyano-5-methoxy-3-pyridinyl)piperidine-1-carboxamide
CID 126593109
4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-(3,4-dihydroxybutyl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide
CID 145256787
4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]phenyl]piperidine-1-carboxamide
CID 126593061
(5-cyano-3-pyridinyl)urea
CID 159088018
4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide
CID 126593602
N-benzyl-4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidine-1-carbothioamide
CID 145256777

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(5-cyano-3-pyridinyl)piperidine-1-carboxamide?
The IUPAC name of 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(5-cyano-3-pyridinyl)piperidine-1-carboxamide (CID 126592781) is 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(5-cyano-3-pyridinyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(5-cyano-3-pyridinyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(5-cyano-3-pyridinyl)piperidine-1-carboxamide is N#Cc1cncc(NC(=O)N2CCC(C(=O)/C(N)=N/c3ccc(F)c(Br)c3)CC2)c1.
What is the InChIKey of 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(5-cyano-3-pyridinyl)piperidine-1-carboxamide?
The InChIKey is LIDAZAQEUSRTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN6O2/c21-16-8-14(1-2-17(16)22)26-19(24)18(29)13-3-5-28(6-4-13)20(30)27-15-7-12(9-23)10-25-11-15/h1-2,7-8,10-11,13H,3-6H2,(H2,24,26)(H,27,30).
What are the key properties of 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(5-cyano-3-pyridinyl)piperidine-1-carboxamide?
4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(5-cyano-3-pyridinyl)piperidine-1-carboxamide has a molecular weight of 473.31 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(5-cyano-3-pyridinyl)piperidine-1-carboxamide is sourced from PubChem (CID 126592781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).