2-(1H-indazol-5-yl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid

C26H18F3N5O3 — CID 70645733

IUPAC2-(1H-indazol-5-yl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4[nH]ncc4c3)c(N3CCCc4cc(OC(F)(F)F)ccc43)nc2c1
InChIInChI=1S/C26H18F3N5O3/c27-26(28,29)37-18-5-8-22-14(11-18)2-1-9-34(22)24-23(15-3-6-19-17(10-15)13-30-33-19)31-20-7-4-16(25(35)36)12-21(20)32-24/h3-8,10-13H,1-2,9H2,(H,30,33)(H,35,36)
InChIKeyOVLGTOWKQXIINK-UHFFFAOYSA-N
MW505.46 g/mol
LogP5.85
Rot. Bonds4

About 2-(1H-indazol-5-yl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid

2-(1H-indazol-5-yl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid (PubChem CID 70645733) has the molecular formula C26H18F3N5O3 and a molecular weight of 505.46 g/mol. Its IUPAC name is 2-(1H-indazol-5-yl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(1H-indazol-5-yl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid
PubChem CID70645733
Molecular FormulaC26H18F3N5O3
Molecular Weight505.46 g/mol
Exact Mass505.14
IUPAC Name2-(1H-indazol-5-yl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4[nH]ncc4c3)c(N3CCCc4cc(OC(F)(F)F)ccc43)nc2c1
InChIInChI=1S/C26H18F3N5O3/c27-26(28,29)37-18-5-8-22-14(11-18)2-1-9-34(22)24-23(15-3-6-19-17(10-15)13-30-33-19)31-20-7-4-16(25(35)36)12-21(20)32-24/h3-8,10-13H,1-2,9H2,(H,30,33)(H,35,36)
InChIKeyOVLGTOWKQXIINK-UHFFFAOYSA-N
XLogP5.85
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.46
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indazol-5-yl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(1H-indazol-5-yl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid (CID 70645733) is 2-(1H-indazol-5-yl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(1H-indazol-5-yl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(1H-indazol-5-yl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc4[nH]ncc4c3)c(N3CCCc4cc(OC(F)(F)F)ccc43)nc2c1.
What is the InChIKey of 2-(1H-indazol-5-yl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid?
The InChIKey is OVLGTOWKQXIINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N5O3/c27-26(28,29)37-18-5-8-22-14(11-18)2-1-9-34(22)24-23(15-3-6-19-17(10-15)13-30-33-19)31-20-7-4-16(25(35)36)12-21(20)32-24/h3-8,10-13H,1-2,9H2,(H,30,33)(H,35,36).
What are the key properties of 2-(1H-indazol-5-yl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid?
2-(1H-indazol-5-yl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid has a molecular weight of 505.46 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indazol-5-yl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70645733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).