4-[(3-carboxy-2-pyridinyl)amino]-6-(trifluoromethoxy)quinoline-3-carboxylic acid;4-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1H-imidazole-5-carboxylic acid;5-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;3-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]pyrazine-2-carboxylic acid

C69H48F12N14O21 — CID 167574745

IUPAC4-[(3-carboxy-2-pyridinyl)amino]-6-(trifluoromethoxy)quinoline-3-carboxylic acid;4-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1H-imidazole-5-carboxylic acid;5-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;3-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]pyrazine-2-carboxylic acid
SMILESCCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Nc1nc[nH]c1C(=O)O.CCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Nc1nccnc1C(=O)O.CCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Nc1oncc1C(=O)O.O=C(O)c1cccnc1Nc1c(C(=O)O)cnc2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C18H13F3N4O5.C17H13F3N4O5.C17H12F3N3O6.C17H10F3N3O5/c1-2-29-17(28)11-8-24-12-4-3-9(30-18(19,20)21)7-10(12)13(11)25-15-14(16(26)27)22-5-6-23-15;1-2-28-16(27)10-6-21-11-4-3-8(29-17(18,19)20)5-9(11)12(10)24-14-13(15(25)26)22-7-23-14;1-2-27-16(26)10-6-21-12-4-3-8(28-17(18,19)20)5-9(12)13(10)23-14-11(15(24)25)7-22-29-14;18-17(19,20)28-8-3-4-12-10(6-8)13(11(7-22-12)16(26)27)23-14-9(15(24)25)2-1-5-21-14/h3-8H,2H2,1H3,(H,26,27)(H,23,24,25);3-7H,2H2,1H3,(H,21,24)(H,22,23)(H,25,26);3-7H,2H2,1H3,(H,21,23)(H,24,25);1-7H,(H,24,25)(H,26,27)(H,21,22,23)
InChIKeyGJGLSBXSBLMIRR-UHFFFAOYSA-N
MW1637.20 g/mol
LogP14.43
Rot. Bonds23

About 4-[(3-carboxy-2-pyridinyl)amino]-6-(trifluoromethoxy)quinoline-3-carboxylic acid;4-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1H-imidazole-5-carboxylic acid;5-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;3-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]pyrazine-2-carboxylic acid

4-[(3-carboxy-2-pyridinyl)amino]-6-(trifluoromethoxy)quinoline-3-carboxylic acid;4-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1H-imidazole-5-carboxylic acid;5-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;3-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]pyrazine-2-carboxylic acid (PubChem CID 167574745) has the molecular formula C69H48F12N14O21 and a molecular weight of 1637.20 g/mol. Its IUPAC name is 4-[(3-carboxy-2-pyridinyl)amino]-6-(trifluoromethoxy)quinoline-3-carboxylic acid;4-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1H-imidazole-5-carboxylic acid;5-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;3-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-carboxy-2-pyridinyl)amino]-6-(trifluoromethoxy)quinoline-3-carboxylic acid;4-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1H-imidazole-5-carboxylic acid;5-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;3-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]pyrazine-2-carboxylic acid
PubChem CID167574745
Molecular FormulaC69H48F12N14O21
Molecular Weight1637.20 g/mol
Exact Mass1636.29
IUPAC Name4-[(3-carboxy-2-pyridinyl)amino]-6-(trifluoromethoxy)quinoline-3-carboxylic acid;4-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1H-imidazole-5-carboxylic acid;5-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;3-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]pyrazine-2-carboxylic acid
SMILESCCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Nc1nc[nH]c1C(=O)O.CCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Nc1nccnc1C(=O)O.CCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Nc1oncc1C(=O)O.O=C(O)c1cccnc1Nc1c(C(=O)O)cnc2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C18H13F3N4O5.C17H13F3N4O5.C17H12F3N3O6.C17H10F3N3O5/c1-2-29-17(28)11-8-24-12-4-3-9(30-18(19,20)21)7-10(12)13(11)25-15-14(16(26)27)22-5-6-23-15;1-2-28-16(27)10-6-21-11-4-3-8(29-17(18,19)20)5-9(11)12(10)24-14-13(15(25)26)22-7-23-14;1-2-27-16(26)10-6-21-12-4-3-8(28-17(18,19)20)5-9(12)13(10)23-14-11(15(24)25)7-22-29-14;18-17(19,20)28-8-3-4-12-10(6-8)13(11(7-22-12)16(26)27)23-14-9(15(24)25)2-1-5-21-14/h3-8H,2H2,1H3,(H,26,27)(H,23,24,25);3-7H,2H2,1H3,(H,21,24)(H,22,23)(H,25,26);3-7H,2H2,1H3,(H,21,23)(H,24,25);1-7H,(H,24,25)(H,26,27)(H,21,22,23)
InChIKeyGJGLSBXSBLMIRR-UHFFFAOYSA-N
XLogP14.43
TPSA495.38 Ų
H-Bond Donors10
H-Bond Acceptors29
Rotatable Bonds23
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001637.20
LogP ≤ 514.43
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-[(3-carboxy-2-pyridinyl)amino]-6-(trifluoromethoxy)quinoline-3-carboxylic acid;4-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1H-imidazole-5-carboxylic acid;5-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;3-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]pyrazine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-carboxy-2-pyridinyl)amino]-6-(trifluoromethoxy)quinoline-3-carboxylic acid;4-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1H-imidazole-5-carboxylic acid;5-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;3-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]pyrazine-2-carboxylic acid?
The IUPAC name of 4-[(3-carboxy-2-pyridinyl)amino]-6-(trifluoromethoxy)quinoline-3-carboxylic acid;4-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1H-imidazole-5-carboxylic acid;5-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;3-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]pyrazine-2-carboxylic acid (CID 167574745) is 4-[(3-carboxy-2-pyridinyl)amino]-6-(trifluoromethoxy)quinoline-3-carboxylic acid;4-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1H-imidazole-5-carboxylic acid;5-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;3-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 4-[(3-carboxy-2-pyridinyl)amino]-6-(trifluoromethoxy)quinoline-3-carboxylic acid;4-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1H-imidazole-5-carboxylic acid;5-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;3-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 4-[(3-carboxy-2-pyridinyl)amino]-6-(trifluoromethoxy)quinoline-3-carboxylic acid;4-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1H-imidazole-5-carboxylic acid;5-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;3-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]pyrazine-2-carboxylic acid is CCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Nc1nc[nH]c1C(=O)O.CCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Nc1nccnc1C(=O)O.CCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Nc1oncc1C(=O)O.O=C(O)c1cccnc1Nc1c(C(=O)O)cnc2ccc(OC(F)(F)F)cc12.
What is the InChIKey of 4-[(3-carboxy-2-pyridinyl)amino]-6-(trifluoromethoxy)quinoline-3-carboxylic acid;4-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1H-imidazole-5-carboxylic acid;5-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;3-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]pyrazine-2-carboxylic acid?
The InChIKey is GJGLSBXSBLMIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O5.C17H13F3N4O5.C17H12F3N3O6.C17H10F3N3O5/c1-2-29-17(28)11-8-24-12-4-3-9(30-18(19,20)21)7-10(12)13(11)25-15-14(16(26)27)22-5-6-23-15;1-2-28-16(27)10-6-21-11-4-3-8(29-17(18,19)20)5-9(11)12(10)24-14-13(15(25)26)22-7-23-14;1-2-27-16(26)10-6-21-12-4-3-8(28-17(18,19)20)5-9(12)13(10)23-14-11(15(24)25)7-22-29-14;18-17(19,20)28-8-3-4-12-10(6-8)13(11(7-22-12)16(26)27)23-14-9(15(24)25)2-1-5-21-14/h3-8H,2H2,1H3,(H,26,27)(H,23,24,25);3-7H,2H2,1H3,(H,21,24)(H,22,23)(H,25,26);3-7H,2H2,1H3,(H,21,23)(H,24,25);1-7H,(H,24,25)(H,26,27)(H,21,22,23).
What are the key properties of 4-[(3-carboxy-2-pyridinyl)amino]-6-(trifluoromethoxy)quinoline-3-carboxylic acid;4-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1H-imidazole-5-carboxylic acid;5-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;3-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]pyrazine-2-carboxylic acid?
4-[(3-carboxy-2-pyridinyl)amino]-6-(trifluoromethoxy)quinoline-3-carboxylic acid;4-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1H-imidazole-5-carboxylic acid;5-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;3-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]pyrazine-2-carboxylic acid has a molecular weight of 1637.20 g/mol, XLogP of 14.43, 23 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carboxy-2-pyridinyl)amino]-6-(trifluoromethoxy)quinoline-3-carboxylic acid;4-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1H-imidazole-5-carboxylic acid;5-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;3-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 167574745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).