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

C23H21F2N3O3 — CID 59627653

IUPACmethyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]-3,5-difluorophenyl]propanoate
SMILESCOC(=O)C(C)c1cc(F)c(-c2ccc(-c3nc(C(N)=O)c(C)nc3C)cc2)c(F)c1
InChIInChI=1S/C23H21F2N3O3/c1-11(23(30)31-4)16-9-17(24)19(18(25)10-16)14-5-7-15(8-6-14)20-12(2)27-13(3)21(28-20)22(26)29/h5-11H,1-4H3,(H2,26,29)
InChIKeyCDIAAKOFTYXONR-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.08
Rot. Bonds5

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

methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]-3,5-difluorophenyl]propanoate (PubChem CID 59627653) has the molecular formula C23H21F2N3O3 and a molecular weight of 425.44 g/mol. Its IUPAC name is methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]-3,5-difluorophenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]-3,5-difluorophenyl]propanoate
PubChem CID59627653
Molecular FormulaC23H21F2N3O3
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Namemethyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]-3,5-difluorophenyl]propanoate
SMILESCOC(=O)C(C)c1cc(F)c(-c2ccc(-c3nc(C(N)=O)c(C)nc3C)cc2)c(F)c1
InChIInChI=1S/C23H21F2N3O3/c1-11(23(30)31-4)16-9-17(24)19(18(25)10-16)14-5-7-15(8-6-14)20-12(2)27-13(3)21(28-20)22(26)29/h5-11H,1-4H3,(H2,26,29)
InChIKeyCDIAAKOFTYXONR-UHFFFAOYSA-N
XLogP4.08
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]-3,5-difluorophenyl]propanoate?
The IUPAC name of methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]-3,5-difluorophenyl]propanoate (CID 59627653) is methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]-3,5-difluorophenyl]propanoate.
What is the SMILES notation for methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]-3,5-difluorophenyl]propanoate?
The canonical SMILES for methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]-3,5-difluorophenyl]propanoate is COC(=O)C(C)c1cc(F)c(-c2ccc(-c3nc(C(N)=O)c(C)nc3C)cc2)c(F)c1.
What is the InChIKey of methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]-3,5-difluorophenyl]propanoate?
The InChIKey is CDIAAKOFTYXONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O3/c1-11(23(30)31-4)16-9-17(24)19(18(25)10-16)14-5-7-15(8-6-14)20-12(2)27-13(3)21(28-20)22(26)29/h5-11H,1-4H3,(H2,26,29).
What are the key properties of methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]-3,5-difluorophenyl]propanoate?
methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]-3,5-difluorophenyl]propanoate has a molecular weight of 425.44 g/mol, XLogP of 4.08, 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)phenyl]-3,5-difluorophenyl]propanoate is sourced from PubChem (CID 59627653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).