N'-[C-[(1E)-buta-1,3-dienyl]-N-(2-chloro-5-fluoro-4-pyridinyl)carbonimidoyl]-5-fluoropyridine-2-carboximidamide

C16H12ClF2N5 — CID 126499870

IUPACN'-[C-[(1E)-buta-1,3-dienyl]-N-(2-chloro-5-fluoro-4-pyridinyl)carbonimidoyl]-5-fluoropyridine-2-carboximidamide
SMILESC=C/C=C/C(=N/c1cc(Cl)ncc1F)/N=C(\N)c1ccc(F)cn1
InChIInChI=1S/C16H12ClF2N5/c1-2-3-4-15(23-13-7-14(17)22-9-11(13)19)24-16(20)12-6-5-10(18)8-21-12/h2-9H,1H2,(H2,20,22,23,24)/b4-3+
InChIKeyOGLOVODWJKHVLZ-ONEGZZNKSA-N
MW347.76 g/mol
LogP3.59
Rot. Bonds4

About N'-[C-[(1E)-buta-1,3-dienyl]-N-(2-chloro-5-fluoro-4-pyridinyl)carbonimidoyl]-5-fluoropyridine-2-carboximidamide

N'-[C-[(1E)-buta-1,3-dienyl]-N-(2-chloro-5-fluoro-4-pyridinyl)carbonimidoyl]-5-fluoropyridine-2-carboximidamide (PubChem CID 126499870) has the molecular formula C16H12ClF2N5 and a molecular weight of 347.76 g/mol. Its IUPAC name is N'-[C-[(1E)-buta-1,3-dienyl]-N-(2-chloro-5-fluoro-4-pyridinyl)carbonimidoyl]-5-fluoropyridine-2-carboximidamide.

Molecular Properties

Compound NameN'-[C-[(1E)-buta-1,3-dienyl]-N-(2-chloro-5-fluoro-4-pyridinyl)carbonimidoyl]-5-fluoropyridine-2-carboximidamide
PubChem CID126499870
Molecular FormulaC16H12ClF2N5
Molecular Weight347.76 g/mol
Exact Mass347.07
IUPAC NameN'-[C-[(1E)-buta-1,3-dienyl]-N-(2-chloro-5-fluoro-4-pyridinyl)carbonimidoyl]-5-fluoropyridine-2-carboximidamide
SMILESC=C/C=C/C(=N/c1cc(Cl)ncc1F)/N=C(\N)c1ccc(F)cn1
InChIInChI=1S/C16H12ClF2N5/c1-2-3-4-15(23-13-7-14(17)22-9-11(13)19)24-16(20)12-6-5-10(18)8-21-12/h2-9H,1H2,(H2,20,22,23,24)/b4-3+
InChIKeyOGLOVODWJKHVLZ-ONEGZZNKSA-N
XLogP3.59
TPSA76.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(2E)-1-[[amino-(6-methyl-2-pyridinyl)methylidene]amino]penta-2,4-dienylidene]amino]pyridine-3-carboxylate
CID 126499613
N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]carbonimidoyl]pyridine-2-carboximidamide
CID 126499906
5-(18F)fluoropyridine-2-carboxamide
CID 11607925
1-(5-fluoro-2-pyridinyl)oct-7-en-1-one
CID 107008319
5-amino-N'-[(Z)-[(3Z)-1-amino-2-methyliminohexa-3,5-dienylidene]amino]pyridine-2-carboximidamide;ethane
CID 153371129
2-(1-ethoxyethenyl)-5-fluoropyridine
CID 90409536
1-(5-fluoro-2-pyridinyl)but-3-en-1-one
CID 70650260
N-amino-5-fluoro-N'-phenylpyridine-2-carboximidamide
CID 104639579
N'-amino-5-ethenylpyridine-2-carboximidamide
CID 67961773
5-fluoro-2-(1-fluoro-2-iodoethenyl)pyridine
CID 135126477
N-[amino-[5-(trifluoromethyl)-2-pyridinyl]methylidene]-4-chlorobenzamide
CID 2746439
ethyl 5-fluoropyridine-2-carboxylate
CID 10986675

Frequently Asked Questions

What is the IUPAC name of N'-[C-[(1E)-buta-1,3-dienyl]-N-(2-chloro-5-fluoro-4-pyridinyl)carbonimidoyl]-5-fluoropyridine-2-carboximidamide?
The IUPAC name of N'-[C-[(1E)-buta-1,3-dienyl]-N-(2-chloro-5-fluoro-4-pyridinyl)carbonimidoyl]-5-fluoropyridine-2-carboximidamide (CID 126499870) is N'-[C-[(1E)-buta-1,3-dienyl]-N-(2-chloro-5-fluoro-4-pyridinyl)carbonimidoyl]-5-fluoropyridine-2-carboximidamide.
What is the SMILES notation for N'-[C-[(1E)-buta-1,3-dienyl]-N-(2-chloro-5-fluoro-4-pyridinyl)carbonimidoyl]-5-fluoropyridine-2-carboximidamide?
The canonical SMILES for N'-[C-[(1E)-buta-1,3-dienyl]-N-(2-chloro-5-fluoro-4-pyridinyl)carbonimidoyl]-5-fluoropyridine-2-carboximidamide is C=C/C=C/C(=N/c1cc(Cl)ncc1F)/N=C(\N)c1ccc(F)cn1.
What is the InChIKey of N'-[C-[(1E)-buta-1,3-dienyl]-N-(2-chloro-5-fluoro-4-pyridinyl)carbonimidoyl]-5-fluoropyridine-2-carboximidamide?
The InChIKey is OGLOVODWJKHVLZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H12ClF2N5/c1-2-3-4-15(23-13-7-14(17)22-9-11(13)19)24-16(20)12-6-5-10(18)8-21-12/h2-9H,1H2,(H2,20,22,23,24)/b4-3+.
What are the key properties of N'-[C-[(1E)-buta-1,3-dienyl]-N-(2-chloro-5-fluoro-4-pyridinyl)carbonimidoyl]-5-fluoropyridine-2-carboximidamide?
N'-[C-[(1E)-buta-1,3-dienyl]-N-(2-chloro-5-fluoro-4-pyridinyl)carbonimidoyl]-5-fluoropyridine-2-carboximidamide has a molecular weight of 347.76 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[C-[(1E)-buta-1,3-dienyl]-N-(2-chloro-5-fluoro-4-pyridinyl)carbonimidoyl]-5-fluoropyridine-2-carboximidamide is sourced from PubChem (CID 126499870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).