2-[[(1S)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid

C24H23F2N5O2 — CID 172521608

IUPAC2-[[(1S)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCC(F)(F)CC3)c(C#N)nc2c1
InChIInChI=1S/C24H23F2N5O2/c1-14-11-17(15(2)28-18-6-4-3-5-16(18)23(32)33)21-19(12-14)29-20(13-27)22(30-21)31-9-7-24(25,26)8-10-31/h3-6,11-12,15,28H,7-10H2,1-2H3,(H,32,33)/t15-/m0/s1
InChIKeyUUBAAMIOBAPYIC-HNNXBMFYSA-N
MW451.48 g/mol
LogP4.92
Rot. Bonds5

About 2-[[(1S)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid

2-[[(1S)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid (PubChem CID 172521608) has the molecular formula C24H23F2N5O2 and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-[[(1S)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1S)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
PubChem CID172521608
Molecular FormulaC24H23F2N5O2
Molecular Weight451.48 g/mol
Exact Mass451.18
IUPAC Name2-[[(1S)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCC(F)(F)CC3)c(C#N)nc2c1
InChIInChI=1S/C24H23F2N5O2/c1-14-11-17(15(2)28-18-6-4-3-5-16(18)23(32)33)21-19(12-14)29-20(13-27)22(30-21)31-9-7-24(25,26)8-10-31/h3-6,11-12,15,28H,7-10H2,1-2H3,(H,32,33)/t15-/m0/s1
InChIKeyUUBAAMIOBAPYIC-HNNXBMFYSA-N
XLogP4.92
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(1R)-1-[2-cyano-3-(4-cyano-4-methylpiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521492
2-[1-[2-cyano-7-methyl-3-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]quinoxalin-5-yl]ethylamino]benzoic acid
CID 172521604
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-(4,4-difluoropiperidin-1-yl)-7-methoxyquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521298
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-(2-oxa-8-azaspiro[4.5]decan-8-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521498
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-(3-methoxy-3-methylazetidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521826
2-[[(1R)-1-[2-cyano-3-[4-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521293
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-[[(1S)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1S)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid (CID 172521608) is 2-[[(1S)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1S)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1S)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid is Cc1cc([C@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCC(F)(F)CC3)c(C#N)nc2c1.
What is the InChIKey of 2-[[(1S)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?
The InChIKey is UUBAAMIOBAPYIC-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H23F2N5O2/c1-14-11-17(15(2)28-18-6-4-3-5-16(18)23(32)33)21-19(12-14)29-20(13-27)22(30-21)31-9-7-24(25,26)8-10-31/h3-6,11-12,15,28H,7-10H2,1-2H3,(H,32,33)/t15-/m0/s1.
What are the key properties of 2-[[(1S)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?
2-[[(1S)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid has a molecular weight of 451.48 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 172521608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).