1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-5-(3,5-difluorophenyl)-3-fluoropyridin-2-imine

C23H15F5N4O — CID 143835123

IUPAC1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-5-(3,5-difluorophenyl)-3-fluoropyridin-2-imine
SMILES[H]/N=C(/n1cc(-c2cc(F)cc(F)c2)cc(F)/c1=N\[H])C(F)(F)c1ccc2ncc(OC)cc2c1
InChIInChI=1S/C23H15F5N4O/c1-33-18-7-13-4-15(2-3-20(13)31-10-18)23(27,28)22(30)32-11-14(8-19(26)21(32)29)12-5-16(24)9-17(25)6-12/h2-11,29-30H,1H3/b29-21+,30-22+
InChIKeyKLIKOYJYFPRJFC-VFIVCBTMSA-N
MW458.39 g/mol
LogP5.23
Rot. Bonds4

About 1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-5-(3,5-difluorophenyl)-3-fluoropyridin-2-imine

1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-5-(3,5-difluorophenyl)-3-fluoropyridin-2-imine (PubChem CID 143835123) has the molecular formula C23H15F5N4O and a molecular weight of 458.39 g/mol. Its IUPAC name is 1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-5-(3,5-difluorophenyl)-3-fluoropyridin-2-imine.

Molecular Properties

Compound Name1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-5-(3,5-difluorophenyl)-3-fluoropyridin-2-imine
PubChem CID143835123
Molecular FormulaC23H15F5N4O
Molecular Weight458.39 g/mol
Exact Mass458.12
IUPAC Name1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-5-(3,5-difluorophenyl)-3-fluoropyridin-2-imine
SMILES[H]/N=C(/n1cc(-c2cc(F)cc(F)c2)cc(F)/c1=N\[H])C(F)(F)c1ccc2ncc(OC)cc2c1
InChIInChI=1S/C23H15F5N4O/c1-33-18-7-13-4-15(2-3-20(13)31-10-18)23(27,28)22(30)32-11-14(8-19(26)21(32)29)12-5-16(24)9-17(25)6-12/h2-11,29-30H,1H3/b29-21+,30-22+
InChIKeyKLIKOYJYFPRJFC-VFIVCBTMSA-N
XLogP5.23
TPSA74.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.39
LogP ≤ 55.23
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

[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)quinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
CID 135233128
1,3-difluoro-5-(4-methoxyphenyl)benzene
CID 11499528
7-fluoro-3-(3-fluoro-5-methoxyphenyl)quinoline
CID 157018506
5-[8-fluoro-3-[(1S)-1-(3-methoxyquinolin-6-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole
CID 118732965
6-ethoxy-3-fluoroquinoline
CID 90101959
(2S)-2-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(3-methoxyquinolin-6-yl)ethanol
CID 118732970
(2S)-4,4,4-trifluoro-1-(6-fluoroquinolin-3-yl)oxybutan-2-ol
CID 125141585
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine
CID 141385029
2-fluoro-5-methoxy-3-[4-(trifluoromethyl)phenyl]pyridine
CID 133089527
3-methoxyquinoline-7-thiol
CID 163480444
tert-butyl 2-(3-methoxyquinolin-6-yl)propanoate;hydrochloride
CID 143835035
ethane;(6-methoxyquinolin-3-yl)methanol
CID 174710700

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-5-(3,5-difluorophenyl)-3-fluoropyridin-2-imine?
The IUPAC name of 1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-5-(3,5-difluorophenyl)-3-fluoropyridin-2-imine (CID 143835123) is 1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-5-(3,5-difluorophenyl)-3-fluoropyridin-2-imine.
What is the SMILES notation for 1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-5-(3,5-difluorophenyl)-3-fluoropyridin-2-imine?
The canonical SMILES for 1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-5-(3,5-difluorophenyl)-3-fluoropyridin-2-imine is [H]/N=C(/n1cc(-c2cc(F)cc(F)c2)cc(F)/c1=N\[H])C(F)(F)c1ccc2ncc(OC)cc2c1.
What is the InChIKey of 1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-5-(3,5-difluorophenyl)-3-fluoropyridin-2-imine?
The InChIKey is KLIKOYJYFPRJFC-VFIVCBTMSA-N. The full InChI is InChI=1S/C23H15F5N4O/c1-33-18-7-13-4-15(2-3-20(13)31-10-18)23(27,28)22(30)32-11-14(8-19(26)21(32)29)12-5-16(24)9-17(25)6-12/h2-11,29-30H,1H3/b29-21+,30-22+.
What are the key properties of 1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-5-(3,5-difluorophenyl)-3-fluoropyridin-2-imine?
1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-5-(3,5-difluorophenyl)-3-fluoropyridin-2-imine has a molecular weight of 458.39 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-5-(3,5-difluorophenyl)-3-fluoropyridin-2-imine is sourced from PubChem (CID 143835123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).