2-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid

C25H23F2N5O2 — CID 172521852

IUPAC2-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CC4(C3)CC(F)(F)C4)c(C#N)nc2c1
InChIInChI=1S/C25H23F2N5O2/c1-14-7-17(15(2)29-18-6-4-3-5-16(18)23(33)34)21-19(8-14)30-20(9-28)22(31-21)32-12-24(13-32)10-25(26,27)11-24/h3-8,15,29H,10-13H2,1-2H3,(H,33,34)/t15-/m1/s1
InChIKeyIFVYDNQHFRSWAG-OAHLLOKOSA-N
MW463.49 g/mol
LogP4.92
Rot. Bonds5

About 2-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid (PubChem CID 172521852) has the molecular formula C25H23F2N5O2 and a molecular weight of 463.49 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
PubChem CID172521852
Molecular FormulaC25H23F2N5O2
Molecular Weight463.49 g/mol
Exact Mass463.18
IUPAC Name2-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CC4(C3)CC(F)(F)C4)c(C#N)nc2c1
InChIInChI=1S/C25H23F2N5O2/c1-14-7-17(15(2)29-18-6-4-3-5-16(18)23(33)34)21-19(8-14)30-20(9-28)22(31-21)32-12-24(13-32)10-25(26,27)11-24/h3-8,15,29H,10-13H2,1-2H3,(H,33,34)/t15-/m1/s1
InChIKeyIFVYDNQHFRSWAG-OAHLLOKOSA-N
XLogP4.92
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid with MolForge

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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-(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-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-(7,7,9,9-tetrafluoro-3-azabicyclo[3.3.1]nonan-3-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521701
6-chloro-3-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 172522088
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-[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-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-(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-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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?
The IUPAC name of 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) is 2-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CC4(C3)CC(F)(F)C4)c(C#N)nc2c1.
What is the InChIKey of 2-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?
The InChIKey is IFVYDNQHFRSWAG-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H23F2N5O2/c1-14-7-17(15(2)29-18-6-4-3-5-16(18)23(33)34)21-19(8-14)30-20(9-28)22(31-21)32-12-24(13-32)10-25(26,27)11-24/h3-8,15,29H,10-13H2,1-2H3,(H,33,34)/t15-/m1/s1.
What are the key properties of 2-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid has a molecular weight of 463.49 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-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 172521852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).