5-(5-fluoro-2-pyridinyl)-3-methoxy-2-methyl-N'-[(6-methyl-3-pyridinyl)methyl]-N-[(E)-pent-1-enyl]benzenecarboximidamide

C26H29FN4O — CID 155728742

IUPAC5-(5-fluoro-2-pyridinyl)-3-methoxy-2-methyl-N'-[(6-methyl-3-pyridinyl)methyl]-N-[(E)-pent-1-enyl]benzenecarboximidamide
SMILESCCC/C=C/N/C(=N\Cc1ccc(C)nc1)c1cc(-c2ccc(F)cn2)cc(OC)c1C
InChIInChI=1S/C26H29FN4O/c1-5-6-7-12-28-26(31-16-20-9-8-18(2)29-15-20)23-13-21(14-25(32-4)19(23)3)24-11-10-22(27)17-30-24/h7-15,17H,5-6,16H2,1-4H3,(H,28,31)/b12-7+
InChIKeyDGVJLHXPBFEZAB-KPKJPENVSA-N
MW432.54 g/mol
LogP5.76
Rot. Bonds8

About 5-(5-fluoro-2-pyridinyl)-3-methoxy-2-methyl-N'-[(6-methyl-3-pyridinyl)methyl]-N-[(E)-pent-1-enyl]benzenecarboximidamide

5-(5-fluoro-2-pyridinyl)-3-methoxy-2-methyl-N'-[(6-methyl-3-pyridinyl)methyl]-N-[(E)-pent-1-enyl]benzenecarboximidamide (PubChem CID 155728742) has the molecular formula C26H29FN4O and a molecular weight of 432.54 g/mol. Its IUPAC name is 5-(5-fluoro-2-pyridinyl)-3-methoxy-2-methyl-N'-[(6-methyl-3-pyridinyl)methyl]-N-[(E)-pent-1-enyl]benzenecarboximidamide.

Molecular Properties

Compound Name5-(5-fluoro-2-pyridinyl)-3-methoxy-2-methyl-N'-[(6-methyl-3-pyridinyl)methyl]-N-[(E)-pent-1-enyl]benzenecarboximidamide
PubChem CID155728742
Molecular FormulaC26H29FN4O
Molecular Weight432.54 g/mol
Exact Mass432.23
IUPAC Name5-(5-fluoro-2-pyridinyl)-3-methoxy-2-methyl-N'-[(6-methyl-3-pyridinyl)methyl]-N-[(E)-pent-1-enyl]benzenecarboximidamide
SMILESCCC/C=C/N/C(=N\Cc1ccc(C)nc1)c1cc(-c2ccc(F)cn2)cc(OC)c1C
InChIInChI=1S/C26H29FN4O/c1-5-6-7-12-28-26(31-16-20-9-8-18(2)29-15-20)23-13-21(14-25(32-4)19(23)3)24-11-10-22(27)17-30-24/h7-15,17H,5-6,16H2,1-4H3,(H,28,31)/b12-7+
InChIKeyDGVJLHXPBFEZAB-KPKJPENVSA-N
XLogP5.76
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl N-[(E)-1-[[amino-[5-(5-fluoro-2-pyridinyl)-3-methoxy-2-methylphenyl]methylidene]amino]pent-2-en-2-yl]ethanimidate
CID 155354196
3-butan-2-yl-5-(4-fluorophenyl)-2-methyl-N-[(E)-pent-1-enyl]-N'-[(6-piperazin-1-yl-3-pyridinyl)methyl]benzenecarboximidamide
CID 155728343
N-[(E)-but-1-enyl]-5-(4-fluorophenyl)-3-methoxy-2-methyl-N'-(6-methyl-2-oxooctan-3-yl)benzenecarboximidamide
CID 155728416
N-[(E)-but-1-enyl]-N'-[[1-(4-chlorophenyl)cyclopropyl]methyl]-5-(4-fluorophenyl)-3-methoxy-2-methylbenzenecarboximidamide
CID 155728159
N-[(E)-but-1-enyl]-3-methoxy-2-methyl-N'-[(3Z,5E)-5-methyl-2-methylideneocta-3,5-dienyl]-5-(5-methyl-1,3-thiazol-2-yl)benzenecarboximidamide
CID 155364776
3-methoxy-2-methyl-5-(5-methyl-2-pyridinyl)-N'-[(E)-3-(propan-2-ylideneamino)oxyhex-3-en-2-yl]benzenecarboximidamide
CID 155728683
2-(3-fluoro-4-methoxyphenyl)-5-propylpyridine
CID 21286189
methyl 2-[4-(5-fluoro-2-pyridinyl)phenyl]acetate
CID 86637794
1-[(3,4-dimethoxyphenyl)methyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine
CID 111202538
2-(3-fluoro-4-methoxyphenyl)-5-octylpyridine
CID 19850593
5-[(E)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylpyridine
CID 144902233
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111053221

Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-2-pyridinyl)-3-methoxy-2-methyl-N'-[(6-methyl-3-pyridinyl)methyl]-N-[(E)-pent-1-enyl]benzenecarboximidamide?
The IUPAC name of 5-(5-fluoro-2-pyridinyl)-3-methoxy-2-methyl-N'-[(6-methyl-3-pyridinyl)methyl]-N-[(E)-pent-1-enyl]benzenecarboximidamide (CID 155728742) is 5-(5-fluoro-2-pyridinyl)-3-methoxy-2-methyl-N'-[(6-methyl-3-pyridinyl)methyl]-N-[(E)-pent-1-enyl]benzenecarboximidamide.
What is the SMILES notation for 5-(5-fluoro-2-pyridinyl)-3-methoxy-2-methyl-N'-[(6-methyl-3-pyridinyl)methyl]-N-[(E)-pent-1-enyl]benzenecarboximidamide?
The canonical SMILES for 5-(5-fluoro-2-pyridinyl)-3-methoxy-2-methyl-N'-[(6-methyl-3-pyridinyl)methyl]-N-[(E)-pent-1-enyl]benzenecarboximidamide is CCC/C=C/N/C(=N\Cc1ccc(C)nc1)c1cc(-c2ccc(F)cn2)cc(OC)c1C.
What is the InChIKey of 5-(5-fluoro-2-pyridinyl)-3-methoxy-2-methyl-N'-[(6-methyl-3-pyridinyl)methyl]-N-[(E)-pent-1-enyl]benzenecarboximidamide?
The InChIKey is DGVJLHXPBFEZAB-KPKJPENVSA-N. The full InChI is InChI=1S/C26H29FN4O/c1-5-6-7-12-28-26(31-16-20-9-8-18(2)29-15-20)23-13-21(14-25(32-4)19(23)3)24-11-10-22(27)17-30-24/h7-15,17H,5-6,16H2,1-4H3,(H,28,31)/b12-7+.
What are the key properties of 5-(5-fluoro-2-pyridinyl)-3-methoxy-2-methyl-N'-[(6-methyl-3-pyridinyl)methyl]-N-[(E)-pent-1-enyl]benzenecarboximidamide?
5-(5-fluoro-2-pyridinyl)-3-methoxy-2-methyl-N'-[(6-methyl-3-pyridinyl)methyl]-N-[(E)-pent-1-enyl]benzenecarboximidamide has a molecular weight of 432.54 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-2-pyridinyl)-3-methoxy-2-methyl-N'-[(6-methyl-3-pyridinyl)methyl]-N-[(E)-pent-1-enyl]benzenecarboximidamide is sourced from PubChem (CID 155728742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).