N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]carbonimidoyl]pyridine-2-carboximidamide

C17H16FN5O — CID 126499906

IUPACN'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]carbonimidoyl]pyridine-2-carboximidamide
SMILESC=C/C(=C/C(=N/c1ccncc1F)/N=C(\N)c1ccccn1)CO
InChIInChI=1S/C17H16FN5O/c1-2-12(11-24)9-16(22-14-6-8-20-10-13(14)18)23-17(19)15-5-3-4-7-21-15/h2-10,24H,1,11H2,(H2,19,20,22,23)/b12-9-
InChIKeyCHPNEIGZAGTHJY-XFXZXTDPSA-N
MW325.35 g/mol
LogP2.16
Rot. Bonds5

About N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]carbonimidoyl]pyridine-2-carboximidamide

N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]carbonimidoyl]pyridine-2-carboximidamide (PubChem CID 126499906) has the molecular formula C17H16FN5O and a molecular weight of 325.35 g/mol. Its IUPAC name is N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]carbonimidoyl]pyridine-2-carboximidamide.

Molecular Properties

Compound NameN'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]carbonimidoyl]pyridine-2-carboximidamide
PubChem CID126499906
Molecular FormulaC17H16FN5O
Molecular Weight325.35 g/mol
Exact Mass325.13
IUPAC NameN'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]carbonimidoyl]pyridine-2-carboximidamide
SMILESC=C/C(=C/C(=N/c1ccncc1F)/N=C(\N)c1ccccn1)CO
InChIInChI=1S/C17H16FN5O/c1-2-12(11-24)9-16(22-14-6-8-20-10-13(14)18)23-17(19)15-5-3-4-7-21-15/h2-10,24H,1,11H2,(H2,19,20,22,23)/b12-9-
InChIKeyCHPNEIGZAGTHJY-XFXZXTDPSA-N
XLogP2.16
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]carbonimidoyl]pyridine-2-carboximidamide?
The IUPAC name of N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]carbonimidoyl]pyridine-2-carboximidamide (CID 126499906) is N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]carbonimidoyl]pyridine-2-carboximidamide.
What is the SMILES notation for N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]carbonimidoyl]pyridine-2-carboximidamide?
The canonical SMILES for N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]carbonimidoyl]pyridine-2-carboximidamide is C=C/C(=C/C(=N/c1ccncc1F)/N=C(\N)c1ccccn1)CO.
What is the InChIKey of N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]carbonimidoyl]pyridine-2-carboximidamide?
The InChIKey is CHPNEIGZAGTHJY-XFXZXTDPSA-N. The full InChI is InChI=1S/C17H16FN5O/c1-2-12(11-24)9-16(22-14-6-8-20-10-13(14)18)23-17(19)15-5-3-4-7-21-15/h2-10,24H,1,11H2,(H2,19,20,22,23)/b12-9-.
What are the key properties of N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]carbonimidoyl]pyridine-2-carboximidamide?
N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]carbonimidoyl]pyridine-2-carboximidamide has a molecular weight of 325.35 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]carbonimidoyl]pyridine-2-carboximidamide is sourced from PubChem (CID 126499906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).