3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;methyl 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylate

C23H16Cl2F2N6O4 — CID 158975311

IUPAC3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;methyl 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cc(F)ccc2Cl)cnc1N.Nc1ncc(-c2cc(F)ccc2Cl)nc1C(=O)O
InChIInChI=1S/C12H9ClFN3O2.C11H7ClFN3O2/c1-19-12(18)10-11(15)16-5-9(17-10)7-4-6(14)2-3-8(7)13;12-7-2-1-5(13)3-6(7)8-4-15-10(14)9(16-8)11(17)18/h2-5H,1H3,(H2,15,16);1-4H,(H2,14,15)(H,17,18)
InChIKeyJOHYANJHTKCBPM-UHFFFAOYSA-N
MW549.32 g/mol
LogP4.52
Rot. Bonds4

About 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;methyl 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylate

3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;methyl 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylate (PubChem CID 158975311) has the molecular formula C23H16Cl2F2N6O4 and a molecular weight of 549.32 g/mol. Its IUPAC name is 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;methyl 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylate.

Molecular Properties

Compound Name3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;methyl 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylate
PubChem CID158975311
Molecular FormulaC23H16Cl2F2N6O4
Molecular Weight549.32 g/mol
Exact Mass548.06
IUPAC Name3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;methyl 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cc(F)ccc2Cl)cnc1N.Nc1ncc(-c2cc(F)ccc2Cl)nc1C(=O)O
InChIInChI=1S/C12H9ClFN3O2.C11H7ClFN3O2/c1-19-12(18)10-11(15)16-5-9(17-10)7-4-6(14)2-3-8(7)13;12-7-2-1-5(13)3-6(7)8-4-15-10(14)9(16-8)11(17)18/h2-5H,1H3,(H2,15,16);1-4H,(H2,14,15)(H,17,18)
InChIKeyJOHYANJHTKCBPM-UHFFFAOYSA-N
XLogP4.52
TPSA167.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.32
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

Methyl 3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate
CID 59708541
Methyl 3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate
CID 59708574
6-(4-Chlorophenyl)-5-(4,4-difluoropiperidin-1-yl)pyrazine-2-carboxylic acid
CID 67504963
Methyl 3-amino-6-[4-[[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate
CID 90125271
3-Amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid
CID 156816864
Methyl 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylate
CID 156817033
Methyl 5-[4-[(2,4-dichlorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 159325593
Methyl 5-[4-[(2-chlorophenyl)methylcarbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 160522410
3-Amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid
CID 161615474
Methyl 3-amino-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxylate
CID 162520378
3-Amino-6-(2-chloro-5-fluoro-4-pyridinyl)pyrazine-2-carboxylic acid
CID 169187955
Methyl 5-[2-(2-chloro-3-fluorophenyl)piperazin-1-yl]pyrazine-2-carboxylate
CID 176259859

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;methyl 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylate?
The IUPAC name of 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;methyl 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylate (CID 158975311) is 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;methyl 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylate.
What is the SMILES notation for 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;methyl 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylate?
The canonical SMILES for 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;methyl 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylate is COC(=O)c1nc(-c2cc(F)ccc2Cl)cnc1N.Nc1ncc(-c2cc(F)ccc2Cl)nc1C(=O)O.
What is the InChIKey of 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;methyl 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylate?
The InChIKey is JOHYANJHTKCBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O2.C11H7ClFN3O2/c1-19-12(18)10-11(15)16-5-9(17-10)7-4-6(14)2-3-8(7)13;12-7-2-1-5(13)3-6(7)8-4-15-10(14)9(16-8)11(17)18/h2-5H,1H3,(H2,15,16);1-4H,(H2,14,15)(H,17,18).
What are the key properties of 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;methyl 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylate?
3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;methyl 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylate has a molecular weight of 549.32 g/mol, XLogP of 4.52, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;methyl 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylate is sourced from PubChem (CID 158975311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).