3-(trifluoromethyl)-4-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid

C21H11F6N5O2 — CID 58645665

IUPAC3-(trifluoromethyl)-4-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)c(C(F)(F)F)c1
InChIInChI=1S/C21H11F6N5O2/c22-20(23,24)11-2-4-16(29-8-11)31-14-5-6-28-18-17(14)30-9-15(32-18)12-3-1-10(19(33)34)7-13(12)21(25,26)27/h1-9H,(H,33,34)(H,28,29,31,32)
InChIKeyLZEQXHIDRZGAEN-UHFFFAOYSA-N
MW479.34 g/mol
LogP5.57
Rot. Bonds4

About 3-(trifluoromethyl)-4-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid

3-(trifluoromethyl)-4-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid (PubChem CID 58645665) has the molecular formula C21H11F6N5O2 and a molecular weight of 479.34 g/mol. Its IUPAC name is 3-(trifluoromethyl)-4-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-(trifluoromethyl)-4-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid
PubChem CID58645665
Molecular FormulaC21H11F6N5O2
Molecular Weight479.34 g/mol
Exact Mass479.08
IUPAC Name3-(trifluoromethyl)-4-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)c(C(F)(F)F)c1
InChIInChI=1S/C21H11F6N5O2/c22-20(23,24)11-2-4-16(29-8-11)31-14-5-6-28-18-17(14)30-9-15(32-18)12-3-1-10(19(33)34)7-13(12)21(25,26)27/h1-9H,(H,33,34)(H,28,29,31,32)
InChIKeyLZEQXHIDRZGAEN-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 3-(trifluoromethyl)-4-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid?
The IUPAC name of 3-(trifluoromethyl)-4-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid (CID 58645665) is 3-(trifluoromethyl)-4-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid.
What is the SMILES notation for 3-(trifluoromethyl)-4-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid?
The canonical SMILES for 3-(trifluoromethyl)-4-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid is O=C(O)c1ccc(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)c(C(F)(F)F)c1.
What is the InChIKey of 3-(trifluoromethyl)-4-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid?
The InChIKey is LZEQXHIDRZGAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F6N5O2/c22-20(23,24)11-2-4-16(29-8-11)31-14-5-6-28-18-17(14)30-9-15(32-18)12-3-1-10(19(33)34)7-13(12)21(25,26)27/h1-9H,(H,33,34)(H,28,29,31,32).
What are the key properties of 3-(trifluoromethyl)-4-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid?
3-(trifluoromethyl)-4-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]benzoic 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 3-(trifluoromethyl)-4-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid is sourced from PubChem (CID 58645665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).