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

C21H11F6N5O2 — CID 58645498

IUPAC5-(trifluoromethyl)-6-[8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(-c2cnc3c(Nc4ccc(C(F)(F)F)cc4)ccnc3n2)c(C(F)(F)F)c1
InChIInChI=1S/C21H11F6N5O2/c22-20(23,24)11-1-3-12(4-2-11)31-14-5-6-28-18-17(14)30-9-15(32-18)16-13(21(25,26)27)7-10(8-29-16)19(33)34/h1-9H,(H,33,34)(H,28,31,32)
InChIKeyJPABWXAQRKPLHK-UHFFFAOYSA-N
MW479.34 g/mol
LogP5.57
Rot. Bonds4

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

5-(trifluoromethyl)-6-[8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]pyridine-3-carboxylic acid (PubChem CID 58645498) has the molecular formula C21H11F6N5O2 and a molecular weight of 479.34 g/mol. Its IUPAC name is 5-(trifluoromethyl)-6-[8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(trifluoromethyl)-6-[8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]pyridine-3-carboxylic acid
PubChem CID58645498
Molecular FormulaC21H11F6N5O2
Molecular Weight479.34 g/mol
Exact Mass479.08
IUPAC Name5-(trifluoromethyl)-6-[8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(-c2cnc3c(Nc4ccc(C(F)(F)F)cc4)ccnc3n2)c(C(F)(F)F)c1
InChIInChI=1S/C21H11F6N5O2/c22-20(23,24)11-1-3-12(4-2-11)31-14-5-6-28-18-17(14)30-9-15(32-18)16-13(21(25,26)27)7-10(8-29-16)19(33)34/h1-9H,(H,33,34)(H,28,31,32)
InChIKeyJPABWXAQRKPLHK-UHFFFAOYSA-N
XLogP5.57
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.34
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-6-[8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-(trifluoromethyl)-6-[8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]pyridine-3-carboxylic acid (CID 58645498) is 5-(trifluoromethyl)-6-[8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(trifluoromethyl)-6-[8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-(trifluoromethyl)-6-[8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]pyridine-3-carboxylic acid is O=C(O)c1cnc(-c2cnc3c(Nc4ccc(C(F)(F)F)cc4)ccnc3n2)c(C(F)(F)F)c1.
What is the InChIKey of 5-(trifluoromethyl)-6-[8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]pyridine-3-carboxylic acid?
The InChIKey is JPABWXAQRKPLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F6N5O2/c22-20(23,24)11-1-3-12(4-2-11)31-14-5-6-28-18-17(14)30-9-15(32-18)16-13(21(25,26)27)7-10(8-29-16)19(33)34/h1-9H,(H,33,34)(H,28,31,32).
What are the key properties of 5-(trifluoromethyl)-6-[8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]pyridine-3-carboxylic acid?
5-(trifluoromethyl)-6-[8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]pyridine-3-carboxylic acid has a molecular weight of 479.34 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-6-[8-[4-(trifluoromethyl)anilino]pyrido[2,3-b]pyrazin-3-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 58645498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).