[2-(6-pyridin-2-yl-3-pyridinyl)ethanimidoyl] 5-fluoro-2-(2-propan-2-ylphenyl)benzenecarboximidate

C28H25FN4O — CID 177181103

IUPAC[2-(6-pyridin-2-yl-3-pyridinyl)ethanimidoyl] 5-fluoro-2-(2-propan-2-ylphenyl)benzenecarboximidate
SMILES[H]/N=C(\O/C(Cc1ccc(-c2ccccn2)nc1)=N/[H])c1cc(F)ccc1-c1ccccc1C(C)C
InChIInChI=1S/C28H25FN4O/c1-18(2)21-7-3-4-8-22(21)23-12-11-20(29)16-24(23)28(31)34-27(30)15-19-10-13-26(33-17-19)25-9-5-6-14-32-25/h3-14,16-18,30-31H,15H2,1-2H3/b30-27+,31-28-
InChIKeyDNIJJIZZSDASAJ-UCOKIVQFSA-N
MW452.53 g/mol
LogP6.64
Rot. Bonds6

About [2-(6-pyridin-2-yl-3-pyridinyl)ethanimidoyl] 5-fluoro-2-(2-propan-2-ylphenyl)benzenecarboximidate

[2-(6-pyridin-2-yl-3-pyridinyl)ethanimidoyl] 5-fluoro-2-(2-propan-2-ylphenyl)benzenecarboximidate (PubChem CID 177181103) has the molecular formula C28H25FN4O and a molecular weight of 452.53 g/mol. Its IUPAC name is [2-(6-pyridin-2-yl-3-pyridinyl)ethanimidoyl] 5-fluoro-2-(2-propan-2-ylphenyl)benzenecarboximidate.

Molecular Properties

Compound Name[2-(6-pyridin-2-yl-3-pyridinyl)ethanimidoyl] 5-fluoro-2-(2-propan-2-ylphenyl)benzenecarboximidate
PubChem CID177181103
Molecular FormulaC28H25FN4O
Molecular Weight452.53 g/mol
Exact Mass452.20
IUPAC Name[2-(6-pyridin-2-yl-3-pyridinyl)ethanimidoyl] 5-fluoro-2-(2-propan-2-ylphenyl)benzenecarboximidate
SMILES[H]/N=C(\O/C(Cc1ccc(-c2ccccn2)nc1)=N/[H])c1cc(F)ccc1-c1ccccc1C(C)C
InChIInChI=1S/C28H25FN4O/c1-18(2)21-7-3-4-8-22(21)23-12-11-20(29)16-24(23)28(31)34-27(30)15-19-10-13-26(33-17-19)25-9-5-6-14-32-25/h3-14,16-18,30-31H,15H2,1-2H3/b30-27+,31-28-
InChIKeyDNIJJIZZSDASAJ-UCOKIVQFSA-N
XLogP6.64
TPSA82.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[3-[(4-Phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine
CID 58993510
1-[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-(pyridin-2-ylmethyl)piperazine
CID 44358456
N'-[4-[[4-[[amino(pyridin-2-yl)methylidene]amino]phenyl]methoxymethyl]phenyl]pyridine-2-carboximidamide;dihydrochloride
CID 71485165
2-[[4-[(4-Fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]pyridine
CID 19807296
5-(4-Fluorophenyl)-6-methoxy-2,2'-bipyridine
CID 138757003
5-(4-Methoxyphenyl)-6-(pentafluorophenyl)-2,2'-bipyridine
CID 146015193
(4S,5R)-4-fluoro-4,5-dimethyl-2-phenyl-5H-pyrido[3,2-d][1,3]oxazepine
CID 154715593
2-(4-((Benzyloxy)methyl)-4'-(tert-butyl)-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908964
3-[4-(2-Ethylhexoxy)phenyl]-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine
CID 162398338
4-fluoro-4,5-dimethyl-2-phenyl-5H-pyrido[3,2-d][1,3]oxazepine
CID 177855914
2-(3-Benzyloxypropyl)-4-(4-fluorophenyl)-3-(4-pyridyl)pyrrole
CID 18537510
2-(2,6-Difluorophenyl)4-[4-(2-n-propylpyridin-5-yl)phenyl]oxazoline
CID 18755937

Frequently Asked Questions

What is the IUPAC name of [2-(6-pyridin-2-yl-3-pyridinyl)ethanimidoyl] 5-fluoro-2-(2-propan-2-ylphenyl)benzenecarboximidate?
The IUPAC name of [2-(6-pyridin-2-yl-3-pyridinyl)ethanimidoyl] 5-fluoro-2-(2-propan-2-ylphenyl)benzenecarboximidate (CID 177181103) is [2-(6-pyridin-2-yl-3-pyridinyl)ethanimidoyl] 5-fluoro-2-(2-propan-2-ylphenyl)benzenecarboximidate.
What is the SMILES notation for [2-(6-pyridin-2-yl-3-pyridinyl)ethanimidoyl] 5-fluoro-2-(2-propan-2-ylphenyl)benzenecarboximidate?
The canonical SMILES for [2-(6-pyridin-2-yl-3-pyridinyl)ethanimidoyl] 5-fluoro-2-(2-propan-2-ylphenyl)benzenecarboximidate is [H]/N=C(\O/C(Cc1ccc(-c2ccccn2)nc1)=N/[H])c1cc(F)ccc1-c1ccccc1C(C)C.
What is the InChIKey of [2-(6-pyridin-2-yl-3-pyridinyl)ethanimidoyl] 5-fluoro-2-(2-propan-2-ylphenyl)benzenecarboximidate?
The InChIKey is DNIJJIZZSDASAJ-UCOKIVQFSA-N. The full InChI is InChI=1S/C28H25FN4O/c1-18(2)21-7-3-4-8-22(21)23-12-11-20(29)16-24(23)28(31)34-27(30)15-19-10-13-26(33-17-19)25-9-5-6-14-32-25/h3-14,16-18,30-31H,15H2,1-2H3/b30-27+,31-28-.
What are the key properties of [2-(6-pyridin-2-yl-3-pyridinyl)ethanimidoyl] 5-fluoro-2-(2-propan-2-ylphenyl)benzenecarboximidate?
[2-(6-pyridin-2-yl-3-pyridinyl)ethanimidoyl] 5-fluoro-2-(2-propan-2-ylphenyl)benzenecarboximidate has a molecular weight of 452.53 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-pyridin-2-yl-3-pyridinyl)ethanimidoyl] 5-fluoro-2-(2-propan-2-ylphenyl)benzenecarboximidate is sourced from PubChem (CID 177181103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).