6-[6-methyl-8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid

C22H13F6N5O2 — CID 58645506

IUPAC6-[6-methyl-8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1cc(Nc2ccc(C(F)(F)F)cc2)c2ncc(-c3ncc(C(=O)O)cc3C(F)(F)F)nc2n1
InChIInChI=1S/C22H13F6N5O2/c1-10-6-15(32-13-4-2-12(3-5-13)21(23,24)25)18-19(31-10)33-16(9-30-18)17-14(22(26,27)28)7-11(8-29-17)20(34)35/h2-9H,1H3,(H,34,35)(H,31,32,33)
InChIKeyYOJPNSZDZZJEBN-UHFFFAOYSA-N
MW493.37 g/mol
LogP5.87
Rot. Bonds4

About 6-[6-methyl-8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid

6-[6-methyl-8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 58645506) has the molecular formula C22H13F6N5O2 and a molecular weight of 493.37 g/mol. Its IUPAC name is 6-[6-methyl-8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[6-methyl-8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID58645506
Molecular FormulaC22H13F6N5O2
Molecular Weight493.37 g/mol
Exact Mass493.10
IUPAC Name6-[6-methyl-8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1cc(Nc2ccc(C(F)(F)F)cc2)c2ncc(-c3ncc(C(=O)O)cc3C(F)(F)F)nc2n1
InChIInChI=1S/C22H13F6N5O2/c1-10-6-15(32-13-4-2-12(3-5-13)21(23,24)25)18-19(31-10)33-16(9-30-18)17-14(22(26,27)28)7-11(8-29-17)20(34)35/h2-9H,1H3,(H,34,35)(H,31,32,33)
InChIKeyYOJPNSZDZZJEBN-UHFFFAOYSA-N
XLogP5.87
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.37
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[6-methyl-8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-[6-methyl-8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 58645506) is 6-[6-methyl-8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[6-methyl-8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-[6-methyl-8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid is Cc1cc(Nc2ccc(C(F)(F)F)cc2)c2ncc(-c3ncc(C(=O)O)cc3C(F)(F)F)nc2n1.
What is the InChIKey of 6-[6-methyl-8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is YOJPNSZDZZJEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F6N5O2/c1-10-6-15(32-13-4-2-12(3-5-13)21(23,24)25)18-19(31-10)33-16(9-30-18)17-14(22(26,27)28)7-11(8-29-17)20(34)35/h2-9H,1H3,(H,34,35)(H,31,32,33).
What are the key properties of 6-[6-methyl-8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
6-[6-methyl-8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 493.37 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-methyl-8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 58645506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).