4-[5-chloro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;4-[2-(3,4-difluorophenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline;4-[5-fluoro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;bis(4-[2-(4-fluoro-3-methylphenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline)

C97H81ClF7N15 — CID 157294941

IUPAC4-[5-chloro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;4-[2-(3,4-difluorophenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline;4-[5-fluoro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;bis(4-[2-(4-fluoro-3-methylphenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline)
SMILES[H]/N=C/c1cc(-c2cc(C)cnc2-c2ccc(F)c(C)c2)ccc1N.[H]/N=C/c1cc(-c2cc(C)cnc2-c2ccc(F)c(C)c2)ccc1N.[H]/N=C/c1cc(-c2cc(C)cnc2-c2ccc(F)c(F)c2)ccc1N.[H]/N=C/c1cc(-c2cc(Cl)cnc2-c2ccc(F)c(C)c2)ccc1N.[H]/N=C/c1cc(-c2cc(F)cnc2-c2ccc(F)c(C)c2)ccc1N
InChIInChI=1S/2C20H18FN3.C19H15ClFN3.2C19H15F2N3/c2*1-12-7-17(14-4-6-19(23)16(9-14)10-22)20(24-11-12)15-3-5-18(21)13(2)8-15;2*1-11-6-13(2-4-17(11)21)19-16(8-15(20)10-24-19)12-3-5-18(23)14(7-12)9-22;1-11-6-15(12-3-5-18(23)14(7-12)9-22)19(24-10-11)13-2-4-16(20)17(21)8-13/h2*3-11,22H,23H2,1-2H3;3*2-10,22H,23H2,1H3/b2*22-10+;3*22-9+
InChIKeyBBFXXTFZVUQWQW-PBESTUFMSA-N
MW1625.26 g/mol
LogP23.76
Rot. Bonds15

About 4-[5-chloro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;4-[2-(3,4-difluorophenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline;4-[5-fluoro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;bis(4-[2-(4-fluoro-3-methylphenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline)

4-[5-chloro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;4-[2-(3,4-difluorophenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline;4-[5-fluoro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;bis(4-[2-(4-fluoro-3-methylphenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline) (PubChem CID 157294941) has the molecular formula C97H81ClF7N15 and a molecular weight of 1625.26 g/mol. Its IUPAC name is 4-[5-chloro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;4-[2-(3,4-difluorophenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline;4-[5-fluoro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;bis(4-[2-(4-fluoro-3-methylphenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline).

Molecular Properties

Compound Name4-[5-chloro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;4-[2-(3,4-difluorophenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline;4-[5-fluoro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;bis(4-[2-(4-fluoro-3-methylphenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline)
PubChem CID157294941
Molecular FormulaC97H81ClF7N15
Molecular Weight1625.26 g/mol
Exact Mass1623.64
IUPAC Name4-[5-chloro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;4-[2-(3,4-difluorophenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline;4-[5-fluoro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;bis(4-[2-(4-fluoro-3-methylphenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline)
SMILES[H]/N=C/c1cc(-c2cc(C)cnc2-c2ccc(F)c(C)c2)ccc1N.[H]/N=C/c1cc(-c2cc(C)cnc2-c2ccc(F)c(C)c2)ccc1N.[H]/N=C/c1cc(-c2cc(C)cnc2-c2ccc(F)c(F)c2)ccc1N.[H]/N=C/c1cc(-c2cc(Cl)cnc2-c2ccc(F)c(C)c2)ccc1N.[H]/N=C/c1cc(-c2cc(F)cnc2-c2ccc(F)c(C)c2)ccc1N
InChIInChI=1S/2C20H18FN3.C19H15ClFN3.2C19H15F2N3/c2*1-12-7-17(14-4-6-19(23)16(9-14)10-22)20(24-11-12)15-3-5-18(21)13(2)8-15;2*1-11-6-13(2-4-17(11)21)19-16(8-15(20)10-24-19)12-3-5-18(23)14(7-12)9-22;1-11-6-15(12-3-5-18(23)14(7-12)9-22)19(24-10-11)13-2-4-16(20)17(21)8-13/h2*3-11,22H,23H2,1-2H3;3*2-10,22H,23H2,1H3/b2*22-10+;3*22-9+
InChIKeyBBFXXTFZVUQWQW-PBESTUFMSA-N
XLogP23.76
TPSA313.80 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001625.26
LogP ≤ 523.76
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[5-chloro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;4-[2-(3,4-difluorophenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline;4-[5-fluoro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;bis(4-[2-(4-fluoro-3-methylphenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline) with MolForge

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Related Compounds

3-[4-(4-Aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloropyridin-4-amine
CID 140837075
Tetrakis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);bis(chlororuthenium(1+));bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
CID 139238461
2-[3,5-Bis(trifluoromethyl)phenyl]-4-tert-butylpyridine;2-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyridine;4-tert-butyl-2-(4-fluorophenyl)pyridine;2-(2,4-difluorophenyl)pyridine;1-methyl-3-[4-(trifluoromethyl)phenyl]benzene;2-[3-(trifluoromethyl)phenyl]pyridine
CID 91435354
4-[5-Chloro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline
CID 123308679
N-[(2-chloro-5-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylpropan-1-amine;ethane
CID 143473058
3-Chloro-2-methyl-5-(trifluoromethyl)pyridine;2,3-dichloro-6-methylpyridine;bis(2,3-dimethylpyridine);2,4-dimethylpyridine;2,5-dimethylpyridine;2,6-dimethylpyridine;3,4-dimethylpyridine;3,5-dimethylpyridine;2-methylpyridine;3-methylpyridine
CID 157084971
6-Chloro-3-methyl-2-propan-2-ylpyridine;3-chloro-2-propan-2-yl-4-(trifluoromethyl)pyridine;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;3-chloro-2-propan-2-yl-6-(trifluoromethyl)pyridine;4-chloro-2-propan-2-yl-6-(trifluoromethyl)pyridine;5-chloro-2-propan-2-yl-4-(trifluoromethyl)pyridine;3,4-dimethyl-2-propan-2-ylpyridine;3,5-dimethyl-2-propan-2-ylpyridine;3-methyl-2-propan-2-ylpyridine;2-methyl-6-propan-2-yl-4-(trifluoromethyl)pyridine;4-methyl-2-propan-2-yl-5-(trifluoromethyl)pyridine;5-methyl-2-propan-2-yl-4-(trifluoromethyl)pyridine
CID 157161529
3-[2-(3-chlorophenyl)ethyl]-6-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)pyridine;2-(1,1-difluoroethyl)-N-methyl-6-pyridin-3-ylpyridin-3-amine;2,3-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine;6-(3-fluorophenyl)-N-(1-phenylethyl)-2-(trifluoromethyl)pyridin-3-amine;6-(3-fluorophenyl)-2-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyridin-3-amine
CID 157494331
7-[(E)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-7-isocyanoquinolin-4-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;4-[(E)-2-[4-[(E)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-2-yl]ethenyl]-N,N-dimethylaniline;4-[(1E,3E)-4-[3-chloro-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]quinolin-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline
CID 157616263
4-Chloro-3-methyl-2-propan-2-ylpyridine;5-chloro-3-methyl-2-propan-2-ylpyridine;5-chloro-4-methyl-2-propan-2-ylpyridine;6-chloro-3-methyl-2-propan-2-ylpyridine;3-chloro-2-propan-2-yl-4-(trifluoromethyl)pyridine;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;3-chloro-2-propan-2-yl-6-(trifluoromethyl)pyridine;4-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;4-chloro-2-propan-2-yl-6-(trifluoromethyl)pyridine;5-chloro-2-propan-2-yl-4-(trifluoromethyl)pyridine;3,4-dimethyl-2-propan-2-ylpyridine;3,5-dimethyl-2-propan-2-ylpyridine;3-methyl-2-propan-2-ylpyridine;2-methyl-6-propan-2-yl-4-(trifluoromethyl)pyridine;4-methyl-2-propan-2-yl-5-(trifluoromethyl)pyridine;5-methyl-2-propan-2-yl-4-(trifluoromethyl)pyridine
CID 157623245
2-[5-(1,6-Dimethylpyridin-1-ium-2-yl)-2,4-difluoro-3-isocyano-6-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-4,6-bis(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,3-dimethylpyridin-1-ium-2-yl)-2-methylphenyl]-1,3-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium
CID 157781487
5-Chloro-2-propan-2-ylpyridine;cumene;2-fluoro-4-methyl-1-propan-2-ylbenzene;3-fluoro-5-methyl-2-propan-2-ylpyridine;methane;1-methyl-4-propan-2-ylbenzene;2-propan-2-yl-6-(trifluoromethyl)pyridine
CID 157841747

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;4-[2-(3,4-difluorophenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline;4-[5-fluoro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;bis(4-[2-(4-fluoro-3-methylphenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline)?
The IUPAC name of 4-[5-chloro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;4-[2-(3,4-difluorophenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline;4-[5-fluoro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;bis(4-[2-(4-fluoro-3-methylphenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline) (CID 157294941) is 4-[5-chloro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;4-[2-(3,4-difluorophenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline;4-[5-fluoro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;bis(4-[2-(4-fluoro-3-methylphenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline).
What is the SMILES notation for 4-[5-chloro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;4-[2-(3,4-difluorophenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline;4-[5-fluoro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;bis(4-[2-(4-fluoro-3-methylphenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline)?
The canonical SMILES for 4-[5-chloro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;4-[2-(3,4-difluorophenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline;4-[5-fluoro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;bis(4-[2-(4-fluoro-3-methylphenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline) is [H]/N=C/c1cc(-c2cc(C)cnc2-c2ccc(F)c(C)c2)ccc1N.[H]/N=C/c1cc(-c2cc(C)cnc2-c2ccc(F)c(C)c2)ccc1N.[H]/N=C/c1cc(-c2cc(C)cnc2-c2ccc(F)c(F)c2)ccc1N.[H]/N=C/c1cc(-c2cc(Cl)cnc2-c2ccc(F)c(C)c2)ccc1N.[H]/N=C/c1cc(-c2cc(F)cnc2-c2ccc(F)c(C)c2)ccc1N.
What is the InChIKey of 4-[5-chloro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;4-[2-(3,4-difluorophenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline;4-[5-fluoro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;bis(4-[2-(4-fluoro-3-methylphenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline)?
The InChIKey is BBFXXTFZVUQWQW-PBESTUFMSA-N. The full InChI is InChI=1S/2C20H18FN3.C19H15ClFN3.2C19H15F2N3/c2*1-12-7-17(14-4-6-19(23)16(9-14)10-22)20(24-11-12)15-3-5-18(21)13(2)8-15;2*1-11-6-13(2-4-17(11)21)19-16(8-15(20)10-24-19)12-3-5-18(23)14(7-12)9-22;1-11-6-15(12-3-5-18(23)14(7-12)9-22)19(24-10-11)13-2-4-16(20)17(21)8-13/h2*3-11,22H,23H2,1-2H3;3*2-10,22H,23H2,1H3/b2*22-10+;3*22-9+.
What are the key properties of 4-[5-chloro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;4-[2-(3,4-difluorophenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline;4-[5-fluoro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;bis(4-[2-(4-fluoro-3-methylphenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline)?
4-[5-chloro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;4-[2-(3,4-difluorophenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline;4-[5-fluoro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;bis(4-[2-(4-fluoro-3-methylphenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline) has a molecular weight of 1625.26 g/mol, XLogP of 23.76, 15 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;4-[2-(3,4-difluorophenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline;4-[5-fluoro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;bis(4-[2-(4-fluoro-3-methylphenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline) is sourced from PubChem (CID 157294941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).