2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2-chlorophenyl]-3-chlorophenyl]acetic acid

C21H17Cl2N3O3 — CID 59627683

IUPAC2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2-chlorophenyl]-3-chlorophenyl]acetic acid
SMILESCc1nc(C)c(-c2ccc(-c3ccc(CC(=O)O)cc3Cl)c(Cl)c2)nc1C(N)=O
InChIInChI=1S/C21H17Cl2N3O3/c1-10-19(26-20(21(24)29)11(2)25-10)13-4-6-15(17(23)9-13)14-5-3-12(7-16(14)22)8-18(27)28/h3-7,9H,8H2,1-2H3,(H2,24,29)(H,27,28)
InChIKeyJBPKLRDXEWMGAS-UHFFFAOYSA-N
MW430.29 g/mol
LogP4.46
Rot. Bonds5

About 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2-chlorophenyl]-3-chlorophenyl]acetic acid

2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2-chlorophenyl]-3-chlorophenyl]acetic acid (PubChem CID 59627683) has the molecular formula C21H17Cl2N3O3 and a molecular weight of 430.29 g/mol. Its IUPAC name is 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2-chlorophenyl]-3-chlorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2-chlorophenyl]-3-chlorophenyl]acetic acid
PubChem CID59627683
Molecular FormulaC21H17Cl2N3O3
Molecular Weight430.29 g/mol
Exact Mass429.06
IUPAC Name2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2-chlorophenyl]-3-chlorophenyl]acetic acid
SMILESCc1nc(C)c(-c2ccc(-c3ccc(CC(=O)O)cc3Cl)c(Cl)c2)nc1C(N)=O
InChIInChI=1S/C21H17Cl2N3O3/c1-10-19(26-20(21(24)29)11(2)25-10)13-4-6-15(17(23)9-13)14-5-3-12(7-16(14)22)8-18(27)28/h3-7,9H,8H2,1-2H3,(H2,24,29)(H,27,28)
InChIKeyJBPKLRDXEWMGAS-UHFFFAOYSA-N
XLogP4.46
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.29
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2-chlorophenyl]-3-chlorophenyl]acetic acid?
The IUPAC name of 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2-chlorophenyl]-3-chlorophenyl]acetic acid (CID 59627683) is 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2-chlorophenyl]-3-chlorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2-chlorophenyl]-3-chlorophenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2-chlorophenyl]-3-chlorophenyl]acetic acid is Cc1nc(C)c(-c2ccc(-c3ccc(CC(=O)O)cc3Cl)c(Cl)c2)nc1C(N)=O.
What is the InChIKey of 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2-chlorophenyl]-3-chlorophenyl]acetic acid?
The InChIKey is JBPKLRDXEWMGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O3/c1-10-19(26-20(21(24)29)11(2)25-10)13-4-6-15(17(23)9-13)14-5-3-12(7-16(14)22)8-18(27)28/h3-7,9H,8H2,1-2H3,(H2,24,29)(H,27,28).
What are the key properties of 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2-chlorophenyl]-3-chlorophenyl]acetic acid?
2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2-chlorophenyl]-3-chlorophenyl]acetic acid has a molecular weight of 430.29 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2-chlorophenyl]-3-chlorophenyl]acetic acid is sourced from PubChem (CID 59627683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).