methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2,6-difluorophenyl]-3-chlorophenyl]acetate

C22H18ClF2N3O3 — CID 59627738

IUPACmethyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2,6-difluorophenyl]-3-chlorophenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2c(F)cc(-c3nc(C(N)=O)c(C)nc3C)cc2F)c(Cl)c1
InChIInChI=1S/C22H18ClF2N3O3/c1-10-20(28-21(22(26)30)11(2)27-10)13-8-16(24)19(17(25)9-13)14-5-4-12(6-15(14)23)7-18(29)31-3/h4-6,8-9H,7H2,1-3H3,(H2,26,30)
InChIKeyYNEKUSOWISSBFE-UHFFFAOYSA-N
MW445.85 g/mol
LogP4.17
Rot. Bonds5

About methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2,6-difluorophenyl]-3-chlorophenyl]acetate

methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2,6-difluorophenyl]-3-chlorophenyl]acetate (PubChem CID 59627738) has the molecular formula C22H18ClF2N3O3 and a molecular weight of 445.85 g/mol. Its IUPAC name is methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2,6-difluorophenyl]-3-chlorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2,6-difluorophenyl]-3-chlorophenyl]acetate
PubChem CID59627738
Molecular FormulaC22H18ClF2N3O3
Molecular Weight445.85 g/mol
Exact Mass445.10
IUPAC Namemethyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2,6-difluorophenyl]-3-chlorophenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2c(F)cc(-c3nc(C(N)=O)c(C)nc3C)cc2F)c(Cl)c1
InChIInChI=1S/C22H18ClF2N3O3/c1-10-20(28-21(22(26)30)11(2)27-10)13-8-16(24)19(17(25)9-13)14-5-4-12(6-15(14)23)7-18(29)31-3/h4-6,8-9H,7H2,1-3H3,(H2,26,30)
InChIKeyYNEKUSOWISSBFE-UHFFFAOYSA-N
XLogP4.17
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.85
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2-chlorophenyl]-3-chlorophenyl]acetic acid
CID 59627683
methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]-3,5-difluorophenyl]propanoate
CID 59627653
[2-chloro-4-(2-methoxy-2-oxoethyl)phenyl]boronic acid
CID 59627663
2-[[2-[4-[4-[6-(aminomethyl)-3,5-dimethylpyrazin-2-yl]phenyl]-3-chlorophenyl]acetyl]amino]acetic acid
CID 91336868
methyl 2-[4-(2-aminoethoxy)-3-chlorophenyl]acetate
CID 69211137
methyl 2-[2-(3-chloro-4-fluorophenyl)-6-methyl-4-pyridinyl]acetate
CID 163438884
methyl 2-(3,5-dichloro-4-methylphenyl)acetate
CID 121228410
methyl 2-[4-(2,4,6-trimethylphenyl)phenyl]acetate
CID 143366295
methyl 2-(3-chloro-4-formylphenyl)acetate
CID 59520437
methyl 2-[4-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]-3-fluorophenyl]acetate
CID 142487600
methyl 2-(3,4-dichlorophenyl)acetate;methyl 2-(3,4-dichlorophenyl)propanoate
CID 160802839
methyl 2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]acetate
CID 170755786

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2,6-difluorophenyl]-3-chlorophenyl]acetate?
The IUPAC name of methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2,6-difluorophenyl]-3-chlorophenyl]acetate (CID 59627738) is methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2,6-difluorophenyl]-3-chlorophenyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2,6-difluorophenyl]-3-chlorophenyl]acetate?
The canonical SMILES for methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2,6-difluorophenyl]-3-chlorophenyl]acetate is COC(=O)Cc1ccc(-c2c(F)cc(-c3nc(C(N)=O)c(C)nc3C)cc2F)c(Cl)c1.
What is the InChIKey of methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2,6-difluorophenyl]-3-chlorophenyl]acetate?
The InChIKey is YNEKUSOWISSBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N3O3/c1-10-20(28-21(22(26)30)11(2)27-10)13-8-16(24)19(17(25)9-13)14-5-4-12(6-15(14)23)7-18(29)31-3/h4-6,8-9H,7H2,1-3H3,(H2,26,30).
What are the key properties of methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2,6-difluorophenyl]-3-chlorophenyl]acetate?
methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2,6-difluorophenyl]-3-chlorophenyl]acetate has a molecular weight of 445.85 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2,6-difluorophenyl]-3-chlorophenyl]acetate is sourced from PubChem (CID 59627738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).