1-[2,2-difluoro-2-(3-phenylmethoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-2-imine

C27H21F3N6O — CID 130284051

IUPAC1-[2,2-difluoro-2-(3-phenylmethoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-2-imine
SMILES[H]/N=C(\n1cc(-c2cnn(C)c2)cc(F)/c1=N\[H])C(F)(F)c1ccc2ncc(OCc3ccccc3)cc2c1
InChIInChI=1S/C27H21F3N6O/c1-35-14-20(12-34-35)19-11-23(28)25(31)36(15-19)26(32)27(29,30)21-7-8-24-18(9-21)10-22(13-33-24)37-16-17-5-3-2-4-6-17/h2-15,31-32H,16H2,1H3/b31-25+,32-26-
InChIKeyHPTAGJJDFZVWID-LLDCJDQVSA-N
MW502.50 g/mol
LogP5.25
Rot. Bonds6

About 1-[2,2-difluoro-2-(3-phenylmethoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-2-imine

1-[2,2-difluoro-2-(3-phenylmethoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-2-imine (PubChem CID 130284051) has the molecular formula C27H21F3N6O and a molecular weight of 502.50 g/mol. Its IUPAC name is 1-[2,2-difluoro-2-(3-phenylmethoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-2-imine.

Molecular Properties

Compound Name1-[2,2-difluoro-2-(3-phenylmethoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-2-imine
PubChem CID130284051
Molecular FormulaC27H21F3N6O
Molecular Weight502.50 g/mol
Exact Mass502.17
IUPAC Name1-[2,2-difluoro-2-(3-phenylmethoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-2-imine
SMILES[H]/N=C(\n1cc(-c2cnn(C)c2)cc(F)/c1=N\[H])C(F)(F)c1ccc2ncc(OCc3ccccc3)cc2c1
InChIInChI=1S/C27H21F3N6O/c1-35-14-20(12-34-35)19-11-23(28)25(31)36(15-19)26(32)27(29,30)21-7-8-24-18(9-21)10-22(13-33-24)37-16-17-5-3-2-4-6-17/h2-15,31-32H,16H2,1H3/b31-25+,32-26-
InChIKeyHPTAGJJDFZVWID-LLDCJDQVSA-N
XLogP5.25
TPSA92.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-5-(3,5-difluorophenyl)-3-fluoropyridin-2-imine
CID 143835123
[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
[3-(1-methylpyrazol-4-yl)-5-phenylmethoxyphenyl]methanamine
CID 170995038
N-[[3-(1-methylpyrazol-4-yl)-5-phenylmethoxyphenyl]methyl]ethanamine
CID 170995040
[3-(2-hydroxyethylamino)-4-methoxyquinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
CID 144742770
1-methyl-4-phenylmethoxypyrazole
CID 84661432
N-[1-[3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)-1-pyridinyl]-1-iminopropan-2-yl]-N-[(Z)-2-[5-(2-methoxyethoxy)-3-methyl-2-pyridinyl]ethenyl]formamide
CID 130284852
N-[2-fluoro-5-[[4-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]-3-phenylpropanamide
CID 163286463
N-[[3-(1-methylpyrazol-4-yl)-5-phenylmethoxyphenyl]methyl]cyclopentanamine
CID 170995437
3-(1-methylpyrazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinolin-6-amine
CID 42609197
2-methoxy-N-[[3-(1-methylpyrazol-4-yl)-5-phenylmethoxyphenyl]methyl]ethanamine
CID 170995438
3-(1-methylpyrazol-4-yl)-4-phenylmethoxybenzenethiol
CID 167225778

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-difluoro-2-(3-phenylmethoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-2-imine?
The IUPAC name of 1-[2,2-difluoro-2-(3-phenylmethoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-2-imine (CID 130284051) is 1-[2,2-difluoro-2-(3-phenylmethoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-2-imine.
What is the SMILES notation for 1-[2,2-difluoro-2-(3-phenylmethoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-2-imine?
The canonical SMILES for 1-[2,2-difluoro-2-(3-phenylmethoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-2-imine is [H]/N=C(\n1cc(-c2cnn(C)c2)cc(F)/c1=N\[H])C(F)(F)c1ccc2ncc(OCc3ccccc3)cc2c1.
What is the InChIKey of 1-[2,2-difluoro-2-(3-phenylmethoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-2-imine?
The InChIKey is HPTAGJJDFZVWID-LLDCJDQVSA-N. The full InChI is InChI=1S/C27H21F3N6O/c1-35-14-20(12-34-35)19-11-23(28)25(31)36(15-19)26(32)27(29,30)21-7-8-24-18(9-21)10-22(13-33-24)37-16-17-5-3-2-4-6-17/h2-15,31-32H,16H2,1H3/b31-25+,32-26-.
What are the key properties of 1-[2,2-difluoro-2-(3-phenylmethoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-2-imine?
1-[2,2-difluoro-2-(3-phenylmethoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-2-imine has a molecular weight of 502.50 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-difluoro-2-(3-phenylmethoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-2-imine is sourced from PubChem (CID 130284051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).