1-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrazin-2-yl]amino]-3-methylphenyl]but-3-en-2-one

C25H22Cl2FN3O3 — CID 161445035

IUPAC1-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrazin-2-yl]amino]-3-methylphenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(C)c1Nc1cnc(/C(F)=C/c2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIInChI=1S/C25H22Cl2FN3O3/c1-5-16(32)9-15-8-6-7-14(2)25(15)31-22-13-29-19(12-30-22)18(28)10-17-23(26)20(33-3)11-21(34-4)24(17)27/h5-8,10-13H,1,9H2,2-4H3,(H,30,31)/b18-10-
InChIKeyYDOLSSFLINTLGI-ZDLGFXPLSA-N
MW502.37 g/mol
LogP6.62
Rot. Bonds9

About 1-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrazin-2-yl]amino]-3-methylphenyl]but-3-en-2-one

1-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrazin-2-yl]amino]-3-methylphenyl]but-3-en-2-one (PubChem CID 161445035) has the molecular formula C25H22Cl2FN3O3 and a molecular weight of 502.37 g/mol. Its IUPAC name is 1-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrazin-2-yl]amino]-3-methylphenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrazin-2-yl]amino]-3-methylphenyl]but-3-en-2-one
PubChem CID161445035
Molecular FormulaC25H22Cl2FN3O3
Molecular Weight502.37 g/mol
Exact Mass501.10
IUPAC Name1-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrazin-2-yl]amino]-3-methylphenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(C)c1Nc1cnc(/C(F)=C/c2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIInChI=1S/C25H22Cl2FN3O3/c1-5-16(32)9-15-8-6-7-14(2)25(15)31-22-13-29-19(12-30-22)18(28)10-17-23(26)20(33-3)11-21(34-4)24(17)27/h5-8,10-13H,1,9H2,2-4H3,(H,30,31)/b18-10-
InChIKeyYDOLSSFLINTLGI-ZDLGFXPLSA-N
XLogP6.62
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.37
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
CID 142350992
1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethoxypyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]but-3-en-2-one
CID 161436783
N-(2-ethyl-6-methylphenyl)-5-(2-methoxy-5-methylanilino)pyrazine-2-carboxamide
CID 109291856
5-(5-chloro-2-methoxyanilino)-N-(2-ethyl-6-methylphenyl)pyrazine-2-carboxamide
CID 109291850
5-[(Z)-2-(2,6-dichloro-3-ethoxy-5-methoxyphenyl)-1-fluoroethenyl]-N-(2-methylphenyl)pyridin-2-amine
CID 155441905
2-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazoline;2-chloro-6-(3,5-dimethoxyphenyl)-7-methoxyquinazoline;6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxy-N-(2-methyl-6-nitrophenyl)quinazolin-2-amine;1-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]amino]-3-methylphenyl]but-3-en-2-one;2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methoxyquinazolin-2-yl]-3-methylbenzene-1,2-diamine;molecular hydrogen;sulfuryl dichloride
CID 160523877
N-[(3,4-dimethoxyphenyl)methyl]-5-(2,6-dimethylanilino)pyrazine-2-carboxamide
CID 109285895
5-(2,6-difluoroanilino)-N-(2-ethyl-6-methylphenyl)pyrazine-2-carboxamide
CID 109291880
5-(2-chloro-6-methylanilino)pyrazine-2-carboxylic acid
CID 107372478
5-(2,5-dimethoxyanilino)-N-(2,6-dimethylphenyl)pyrazine-2-carboxamide
CID 109291247
N-(2-methoxy-5-methylphenyl)-5-(2-methyl-6-propan-2-ylanilino)pyrazine-2-carboxamide
CID 109292218
N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]formamide
CID 139395826

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrazin-2-yl]amino]-3-methylphenyl]but-3-en-2-one?
The IUPAC name of 1-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrazin-2-yl]amino]-3-methylphenyl]but-3-en-2-one (CID 161445035) is 1-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrazin-2-yl]amino]-3-methylphenyl]but-3-en-2-one.
What is the SMILES notation for 1-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrazin-2-yl]amino]-3-methylphenyl]but-3-en-2-one?
The canonical SMILES for 1-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrazin-2-yl]amino]-3-methylphenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(C)c1Nc1cnc(/C(F)=C/c2c(Cl)c(OC)cc(OC)c2Cl)cn1.
What is the InChIKey of 1-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrazin-2-yl]amino]-3-methylphenyl]but-3-en-2-one?
The InChIKey is YDOLSSFLINTLGI-ZDLGFXPLSA-N. The full InChI is InChI=1S/C25H22Cl2FN3O3/c1-5-16(32)9-15-8-6-7-14(2)25(15)31-22-13-29-19(12-30-22)18(28)10-17-23(26)20(33-3)11-21(34-4)24(17)27/h5-8,10-13H,1,9H2,2-4H3,(H,30,31)/b18-10-.
What are the key properties of 1-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrazin-2-yl]amino]-3-methylphenyl]but-3-en-2-one?
1-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrazin-2-yl]amino]-3-methylphenyl]but-3-en-2-one has a molecular weight of 502.37 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrazin-2-yl]amino]-3-methylphenyl]but-3-en-2-one is sourced from PubChem (CID 161445035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).