2-[1-[2-cyano-7-methyl-3-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]quinoxalin-5-yl]ethylamino]benzoic acid

C26H26F3N5O2 — CID 172521604

IUPAC2-[1-[2-cyano-7-methyl-3-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]quinoxalin-5-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCC(C)(C(F)(F)F)CC3)c(C#N)nc2c1
InChIInChI=1S/C26H26F3N5O2/c1-15-12-18(16(2)31-19-7-5-4-6-17(19)24(35)36)22-20(13-15)32-21(14-30)23(33-22)34-10-8-25(3,9-11-34)26(27,28)29/h4-7,12-13,16,31H,8-11H2,1-3H3,(H,35,36)
InChIKeyHBRBMLLXJQPKQU-UHFFFAOYSA-N
MW497.52 g/mol
LogP5.85
Rot. Bonds5

About 2-[1-[2-cyano-7-methyl-3-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]quinoxalin-5-yl]ethylamino]benzoic acid

2-[1-[2-cyano-7-methyl-3-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]quinoxalin-5-yl]ethylamino]benzoic acid (PubChem CID 172521604) has the molecular formula C26H26F3N5O2 and a molecular weight of 497.52 g/mol. Its IUPAC name is 2-[1-[2-cyano-7-methyl-3-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]quinoxalin-5-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-cyano-7-methyl-3-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]quinoxalin-5-yl]ethylamino]benzoic acid
PubChem CID172521604
Molecular FormulaC26H26F3N5O2
Molecular Weight497.52 g/mol
Exact Mass497.20
IUPAC Name2-[1-[2-cyano-7-methyl-3-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]quinoxalin-5-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCC(C)(C(F)(F)F)CC3)c(C#N)nc2c1
InChIInChI=1S/C26H26F3N5O2/c1-15-12-18(16(2)31-19-7-5-4-6-17(19)24(35)36)22-20(13-15)32-21(14-30)23(33-22)34-10-8-25(3,9-11-34)26(27,28)29/h4-7,12-13,16,31H,8-11H2,1-3H3,(H,35,36)
InChIKeyHBRBMLLXJQPKQU-UHFFFAOYSA-N
XLogP5.85
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(1S)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521608
2-[[(1R)-1-[2-cyano-3-(4-cyano-4-methylpiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521492
2-[[(1R)-1-[2-cyano-7-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521498
2-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521852
2-[[(1R)-1-[2-cyano-3-(3-methoxy-3-methylazetidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521826
2-[[(1R)-1-[2-cyano-7-methyl-3-(2,2,3,3-tetrafluoro-6-azaspiro[3.4]octan-6-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521879
2-[[(1R)-1-[2-cyano-7-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521446
2-[[(1R)-1-[2-cyano-3-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521451
2-[[(1R)-1-[2-cyano-7-methyl-3-(7,7,9,9-tetrafluoro-3-azabicyclo[3.3.1]nonan-3-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521701
2-[[(1R)-1-[2-cyano-3-(9,9-difluoro-3-azabicyclo[3.3.1]nonan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521702
2-[[(1R)-1-[2-cyano-3-[4-(2-cyclopropylacetyl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521923
2-[[(1R)-1-[2-cyano-7-methyl-3-(4-pyridin-3-ylpiperazin-1-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172522100

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-cyano-7-methyl-3-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]quinoxalin-5-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[2-cyano-7-methyl-3-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]quinoxalin-5-yl]ethylamino]benzoic acid (CID 172521604) is 2-[1-[2-cyano-7-methyl-3-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]quinoxalin-5-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[2-cyano-7-methyl-3-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]quinoxalin-5-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[2-cyano-7-methyl-3-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]quinoxalin-5-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCC(C)(C(F)(F)F)CC3)c(C#N)nc2c1.
What is the InChIKey of 2-[1-[2-cyano-7-methyl-3-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]quinoxalin-5-yl]ethylamino]benzoic acid?
The InChIKey is HBRBMLLXJQPKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O2/c1-15-12-18(16(2)31-19-7-5-4-6-17(19)24(35)36)22-20(13-15)32-21(14-30)23(33-22)34-10-8-25(3,9-11-34)26(27,28)29/h4-7,12-13,16,31H,8-11H2,1-3H3,(H,35,36).
What are the key properties of 2-[1-[2-cyano-7-methyl-3-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]quinoxalin-5-yl]ethylamino]benzoic acid?
2-[1-[2-cyano-7-methyl-3-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]quinoxalin-5-yl]ethylamino]benzoic acid has a molecular weight of 497.52 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-cyano-7-methyl-3-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]quinoxalin-5-yl]ethylamino]benzoic acid is sourced from PubChem (CID 172521604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).