3-[(4-methoxyphenyl)methylamino]-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-2-carboxylic acid

C17H13F3N4O3 — CID 163409300

IUPAC3-[(4-methoxyphenyl)methylamino]-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-2-carboxylic acid
SMILESCOc1ccc(CNc2nc3ncc(C(F)(F)F)cc3nc2C(=O)O)cc1
InChIInChI=1S/C17H13F3N4O3/c1-27-11-4-2-9(3-5-11)7-21-15-13(16(25)26)23-12-6-10(17(18,19)20)8-22-14(12)24-15/h2-6,8H,7H2,1H3,(H,25,26)(H,21,22,24)
InChIKeyICFRLCLMANORCA-UHFFFAOYSA-N
MW378.31 g/mol
LogP3.36
Rot. Bonds5

About 3-[(4-methoxyphenyl)methylamino]-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-2-carboxylic acid

3-[(4-methoxyphenyl)methylamino]-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-2-carboxylic acid (PubChem CID 163409300) has the molecular formula C17H13F3N4O3 and a molecular weight of 378.31 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylamino]-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylamino]-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-2-carboxylic acid
PubChem CID163409300
Molecular FormulaC17H13F3N4O3
Molecular Weight378.31 g/mol
Exact Mass378.09
IUPAC Name3-[(4-methoxyphenyl)methylamino]-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-2-carboxylic acid
SMILESCOc1ccc(CNc2nc3ncc(C(F)(F)F)cc3nc2C(=O)O)cc1
InChIInChI=1S/C17H13F3N4O3/c1-27-11-4-2-9(3-5-11)7-21-15-13(16(25)26)23-12-6-10(17(18,19)20)8-22-14(12)24-15/h2-6,8H,7H2,1H3,(H,25,26)(H,21,22,24)
InChIKeyICFRLCLMANORCA-UHFFFAOYSA-N
XLogP3.36
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methylamino]-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[(4-methoxyphenyl)methylamino]-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-2-carboxylic acid (CID 163409300) is 3-[(4-methoxyphenyl)methylamino]-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylamino]-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[(4-methoxyphenyl)methylamino]-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-2-carboxylic acid is COc1ccc(CNc2nc3ncc(C(F)(F)F)cc3nc2C(=O)O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methylamino]-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-2-carboxylic acid?
The InChIKey is ICFRLCLMANORCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O3/c1-27-11-4-2-9(3-5-11)7-21-15-13(16(25)26)23-12-6-10(17(18,19)20)8-22-14(12)24-15/h2-6,8H,7H2,1H3,(H,25,26)(H,21,22,24).
What are the key properties of 3-[(4-methoxyphenyl)methylamino]-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-2-carboxylic acid?
3-[(4-methoxyphenyl)methylamino]-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-2-carboxylic acid has a molecular weight of 378.31 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methylamino]-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-2-carboxylic acid is sourced from PubChem (CID 163409300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).