2-(1H-indazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid

C37H35F3N10O4 — CID 160986650

IUPAC2-(1H-indazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2[nH]ncc2c1.CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C20H19N5O2.C17H16F3N5O2/c1-11(2)25(3)19-18(12-4-6-15-14(8-12)10-21-24-15)22-16-7-5-13(20(26)27)9-17(16)23-19;1-8(2)25(3)15-13(10-7-21-24-14(10)17(18,19)20)22-11-5-4-9(16(26)27)6-12(11)23-15/h4-11H,1-3H3,(H,21,24)(H,26,27);4-8H,1-3H3,(H,21,24)(H,26,27)
InChIKeyTUBJDOWSYZOWLG-UHFFFAOYSA-N
MW740.75 g/mol
LogP7.30
Rot. Bonds8

About 2-(1H-indazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid

2-(1H-indazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid (PubChem CID 160986650) has the molecular formula C37H35F3N10O4 and a molecular weight of 740.75 g/mol. Its IUPAC name is 2-(1H-indazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(1H-indazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid
PubChem CID160986650
Molecular FormulaC37H35F3N10O4
Molecular Weight740.75 g/mol
Exact Mass740.28
IUPAC Name2-(1H-indazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2[nH]ncc2c1.CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C20H19N5O2.C17H16F3N5O2/c1-11(2)25(3)19-18(12-4-6-15-14(8-12)10-21-24-15)22-16-7-5-13(20(26)27)9-17(16)23-19;1-8(2)25(3)15-13(10-7-21-24-14(10)17(18,19)20)22-11-5-4-9(16(26)27)6-12(11)23-15/h4-11H,1-3H3,(H,21,24)(H,26,27);4-8H,1-3H3,(H,21,24)(H,26,27)
InChIKeyTUBJDOWSYZOWLG-UHFFFAOYSA-N
XLogP7.30
TPSA190.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.75
LogP ≤ 57.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-(1H-indazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[1-[3-(1-piperidyl)propyl]-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid
CID 71463558
2-(1H-Indol-5-yl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 50991400
1-Cyclohexyl-2-(3-phenyl-1H-pyrazol-4-yl)-1H-benzoimidazole-5-carboxylic acid
CID 44387082
2-(1H-indazol-5-yl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 50991659
3-(isopropyl(methyl)amino)-2-(3-(trifluoromethyl)-1H-pyrazol-4-yl)quinoxaline-6-carboxylic acid
CID 50991940
3-(6-fluoro-1,2,3,4-tetrahydroquinolin-1-yl)-2-(2-methyl-1H-indol-5-yl)quinoxaline-6-carboxylic acid
CID 57520282
3-(isopropyl(methyl)amino)-2-(1H-pyrazol-4-yl)quinoxaline-6-carboxylic acid
CID 60198333
2-(1H-indazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid
CID 60198472
(S)-2-(1H-indazol-5-yl)-3-(2-methyl-4-(pyridin-2-yl)piperazin-1-yl)quinoxaline-6-carboxylic acid
CID 60198535
(S)-2-(1H-benzo[d][1,2,3]triazol-5-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylic acid
CID 60198536
(S)-2-(1H-indazol-5-yl)-3-(methyl(1-phenylethyl)amino)quinoxaline-6-carboxylic acid
CID 60198537
3-(isopropyl(methyl)amino)-2-(1-methyl-1H-indazol-6-yl)quinoxaline-6-carboxylic acid
CID 67041947

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(1H-indazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid (CID 160986650) is 2-(1H-indazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(1H-indazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(1H-indazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid is CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2[nH]ncc2c1.CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cn[nH]c1C(F)(F)F.
What is the InChIKey of 2-(1H-indazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid?
The InChIKey is TUBJDOWSYZOWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2.C17H16F3N5O2/c1-11(2)25(3)19-18(12-4-6-15-14(8-12)10-21-24-15)22-16-7-5-13(20(26)27)9-17(16)23-19;1-8(2)25(3)15-13(10-7-21-24-14(10)17(18,19)20)22-11-5-4-9(16(26)27)6-12(11)23-15/h4-11H,1-3H3,(H,21,24)(H,26,27);4-8H,1-3H3,(H,21,24)(H,26,27).
What are the key properties of 2-(1H-indazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid?
2-(1H-indazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid has a molecular weight of 740.75 g/mol, XLogP of 7.30, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 160986650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).