5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(4-iodophenyl)pyridine-3-carboxamide

C17H17IN4O — CID 155511206

IUPAC5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(4-iodophenyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(I)cc1)c1cncc(N2CC3CC(C2)N3)c1
InChIInChI=1S/C17H17IN4O/c18-12-1-3-13(4-2-12)21-17(23)11-5-16(8-19-7-11)22-9-14-6-15(10-22)20-14/h1-5,7-8,14-15,20H,6,9-10H2,(H,21,23)
InChIKeySWFOYAMAGZFBGV-UHFFFAOYSA-N
MW420.25 g/mol
LogP2.49
Rot. Bonds3

About 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(4-iodophenyl)pyridine-3-carboxamide

5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(4-iodophenyl)pyridine-3-carboxamide (PubChem CID 155511206) has the molecular formula C17H17IN4O and a molecular weight of 420.25 g/mol. Its IUPAC name is 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(4-iodophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(4-iodophenyl)pyridine-3-carboxamide
PubChem CID155511206
Molecular FormulaC17H17IN4O
Molecular Weight420.25 g/mol
Exact Mass420.04
IUPAC Name5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(4-iodophenyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(I)cc1)c1cncc(N2CC3CC(C2)N3)c1
InChIInChI=1S/C17H17IN4O/c18-12-1-3-13(4-2-12)21-17(23)11-5-16(8-19-7-11)22-9-14-6-15(10-22)20-14/h1-5,7-8,14-15,20H,6,9-10H2,(H,21,23)
InChIKeySWFOYAMAGZFBGV-UHFFFAOYSA-N
XLogP2.49
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(4-iodophenyl)pyridine-3-carboxamide?
The IUPAC name of 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(4-iodophenyl)pyridine-3-carboxamide (CID 155511206) is 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(4-iodophenyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(4-iodophenyl)pyridine-3-carboxamide?
The canonical SMILES for 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(4-iodophenyl)pyridine-3-carboxamide is O=C(Nc1ccc(I)cc1)c1cncc(N2CC3CC(C2)N3)c1.
What is the InChIKey of 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(4-iodophenyl)pyridine-3-carboxamide?
The InChIKey is SWFOYAMAGZFBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN4O/c18-12-1-3-13(4-2-12)21-17(23)11-5-16(8-19-7-11)22-9-14-6-15(10-22)20-14/h1-5,7-8,14-15,20H,6,9-10H2,(H,21,23).
What are the key properties of 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(4-iodophenyl)pyridine-3-carboxamide?
5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(4-iodophenyl)pyridine-3-carboxamide has a molecular weight of 420.25 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(4-iodophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 155511206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).