3-(5-fluoro-2-imino-1-pyridinyl)-3-imino-1-N-propylpropane-1,2-diamine

C11H18FN5 — CID 123589691

IUPAC3-(5-fluoro-2-imino-1-pyridinyl)-3-imino-1-N-propylpropane-1,2-diamine
SMILES[H]/N=C(\C(N)CNCCC)n1cc(F)cc/c1=N\[H]
InChIInChI=1S/C11H18FN5/c1-2-5-16-6-9(13)11(15)17-7-8(12)3-4-10(17)14/h3-4,7,9,14-16H,2,5-6,13H2,1H3/b14-10+,15-11+
InChIKeyNTABVPZTSOAVKU-WFYKWJGLSA-N
MW239.30 g/mol
LogP0.26
Rot. Bonds5

About 3-(5-fluoro-2-imino-1-pyridinyl)-3-imino-1-N-propylpropane-1,2-diamine

3-(5-fluoro-2-imino-1-pyridinyl)-3-imino-1-N-propylpropane-1,2-diamine (PubChem CID 123589691) has the molecular formula C11H18FN5 and a molecular weight of 239.30 g/mol. Its IUPAC name is 3-(5-fluoro-2-imino-1-pyridinyl)-3-imino-1-N-propylpropane-1,2-diamine.

Molecular Properties

Compound Name3-(5-fluoro-2-imino-1-pyridinyl)-3-imino-1-N-propylpropane-1,2-diamine
PubChem CID123589691
Molecular FormulaC11H18FN5
Molecular Weight239.30 g/mol
Exact Mass239.15
IUPAC Name3-(5-fluoro-2-imino-1-pyridinyl)-3-imino-1-N-propylpropane-1,2-diamine
SMILES[H]/N=C(\C(N)CNCCC)n1cc(F)cc/c1=N\[H]
InChIInChI=1S/C11H18FN5/c1-2-5-16-6-9(13)11(15)17-7-8(12)3-4-10(17)14/h3-4,7,9,14-16H,2,5-6,13H2,1H3/b14-10+,15-11+
InChIKeyNTABVPZTSOAVKU-WFYKWJGLSA-N
XLogP0.26
TPSA90.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(5-fluoro-2-imino-1-pyridinyl)-3-imino-1-N-propylpropane-1,2-diamine 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 3-(5-fluoro-2-imino-1-pyridinyl)-3-imino-1-N-propylpropane-1,2-diamine?
The IUPAC name of 3-(5-fluoro-2-imino-1-pyridinyl)-3-imino-1-N-propylpropane-1,2-diamine (CID 123589691) is 3-(5-fluoro-2-imino-1-pyridinyl)-3-imino-1-N-propylpropane-1,2-diamine.
What is the SMILES notation for 3-(5-fluoro-2-imino-1-pyridinyl)-3-imino-1-N-propylpropane-1,2-diamine?
The canonical SMILES for 3-(5-fluoro-2-imino-1-pyridinyl)-3-imino-1-N-propylpropane-1,2-diamine is [H]/N=C(\C(N)CNCCC)n1cc(F)cc/c1=N\[H].
What is the InChIKey of 3-(5-fluoro-2-imino-1-pyridinyl)-3-imino-1-N-propylpropane-1,2-diamine?
The InChIKey is NTABVPZTSOAVKU-WFYKWJGLSA-N. The full InChI is InChI=1S/C11H18FN5/c1-2-5-16-6-9(13)11(15)17-7-8(12)3-4-10(17)14/h3-4,7,9,14-16H,2,5-6,13H2,1H3/b14-10+,15-11+.
What are the key properties of 3-(5-fluoro-2-imino-1-pyridinyl)-3-imino-1-N-propylpropane-1,2-diamine?
3-(5-fluoro-2-imino-1-pyridinyl)-3-imino-1-N-propylpropane-1,2-diamine has a molecular weight of 239.30 g/mol, XLogP of 0.26, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-imino-1-pyridinyl)-3-imino-1-N-propylpropane-1,2-diamine is sourced from PubChem (CID 123589691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).