4-[8-[[6-ethoxy-5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]-3-(trifluoromethyl)benzoic acid

C23H15F6N5O3 — CID 58645792

IUPAC4-[8-[[6-ethoxy-5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]-3-(trifluoromethyl)benzoic acid
SMILESCCOc1nc(Nc2ccnc3nc(-c4ccc(C(=O)O)cc4C(F)(F)F)cnc23)ccc1C(F)(F)F
InChIInChI=1S/C23H15F6N5O3/c1-2-37-20-13(22(24,25)26)5-6-17(34-20)32-15-7-8-30-19-18(15)31-10-16(33-19)12-4-3-11(21(35)36)9-14(12)23(27,28)29/h3-10H,2H2,1H3,(H,35,36)(H,30,32,33,34)
InChIKeyYDVGKTHYEXAGLA-UHFFFAOYSA-N
MW523.39 g/mol
LogP5.96
Rot. Bonds6

About 4-[8-[[6-ethoxy-5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]-3-(trifluoromethyl)benzoic acid

4-[8-[[6-ethoxy-5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]-3-(trifluoromethyl)benzoic acid (PubChem CID 58645792) has the molecular formula C23H15F6N5O3 and a molecular weight of 523.39 g/mol. Its IUPAC name is 4-[8-[[6-ethoxy-5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[8-[[6-ethoxy-5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]-3-(trifluoromethyl)benzoic acid
PubChem CID58645792
Molecular FormulaC23H15F6N5O3
Molecular Weight523.39 g/mol
Exact Mass523.11
IUPAC Name4-[8-[[6-ethoxy-5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]-3-(trifluoromethyl)benzoic acid
SMILESCCOc1nc(Nc2ccnc3nc(-c4ccc(C(=O)O)cc4C(F)(F)F)cnc23)ccc1C(F)(F)F
InChIInChI=1S/C23H15F6N5O3/c1-2-37-20-13(22(24,25)26)5-6-17(34-20)32-15-7-8-30-19-18(15)31-10-16(33-19)12-4-3-11(21(35)36)9-14(12)23(27,28)29/h3-10H,2H2,1H3,(H,35,36)(H,30,32,33,34)
InChIKeyYDVGKTHYEXAGLA-UHFFFAOYSA-N
XLogP5.96
TPSA110.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.39
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[6-ethoxy-5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[8-[[6-ethoxy-5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]-3-(trifluoromethyl)benzoic acid (CID 58645792) is 4-[8-[[6-ethoxy-5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[8-[[6-ethoxy-5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[8-[[6-ethoxy-5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]-3-(trifluoromethyl)benzoic acid is CCOc1nc(Nc2ccnc3nc(-c4ccc(C(=O)O)cc4C(F)(F)F)cnc23)ccc1C(F)(F)F.
What is the InChIKey of 4-[8-[[6-ethoxy-5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]-3-(trifluoromethyl)benzoic acid?
The InChIKey is YDVGKTHYEXAGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F6N5O3/c1-2-37-20-13(22(24,25)26)5-6-17(34-20)32-15-7-8-30-19-18(15)31-10-16(33-19)12-4-3-11(21(35)36)9-14(12)23(27,28)29/h3-10H,2H2,1H3,(H,35,36)(H,30,32,33,34).
What are the key properties of 4-[8-[[6-ethoxy-5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]-3-(trifluoromethyl)benzoic acid?
4-[8-[[6-ethoxy-5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 523.39 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[6-ethoxy-5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[2,3-b]pyrazin-3-yl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 58645792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).