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

C27H25F4N5O2 — CID 172521701

IUPAC2-[[(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
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CC4CC(F)(F)CC(C3)C4(F)F)c(C#N)nc2c1
InChIInChI=1S/C27H25F4N5O2/c1-14-7-19(15(2)33-20-6-4-3-5-18(20)25(37)38)23-21(8-14)34-22(11-32)24(35-23)36-12-16-9-26(28,29)10-17(13-36)27(16,30)31/h3-8,15-17,33H,9-10,12-13H2,1-2H3,(H,37,38)/t15-,16?,17?/m1/s1
InChIKeyAERBWGNAHFWNIC-KLAILNCOSA-N
MW527.52 g/mol
LogP5.80
Rot. Bonds5

About 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

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 (PubChem CID 172521701) has the molecular formula C27H25F4N5O2 and a molecular weight of 527.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID172521701
Molecular FormulaC27H25F4N5O2
Molecular Weight527.52 g/mol
Exact Mass527.19
IUPAC Name2-[[(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
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CC4CC(F)(F)CC(C3)C4(F)F)c(C#N)nc2c1
InChIInChI=1S/C27H25F4N5O2/c1-14-7-19(15(2)33-20-6-4-3-5-18(20)25(37)38)23-21(8-14)34-22(11-32)24(35-23)36-12-16-9-26(28,29)10-17(13-36)27(16,30)31/h3-8,15-17,33H,9-10,12-13H2,1-2H3,(H,37,38)/t15-,16?,17?/m1/s1
InChIKeyAERBWGNAHFWNIC-KLAILNCOSA-N
XLogP5.80
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.52
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CC4CC(F)(F)CC(C3)C4(F)F)c(C#N)nc2c1.
What is the InChIKey of 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?
The InChIKey is AERBWGNAHFWNIC-KLAILNCOSA-N. The full InChI is InChI=1S/C27H25F4N5O2/c1-14-7-19(15(2)33-20-6-4-3-5-18(20)25(37)38)23-21(8-14)34-22(11-32)24(35-23)36-12-16-9-26(28,29)10-17(13-36)27(16,30)31/h3-8,15-17,33H,9-10,12-13H2,1-2H3,(H,37,38)/t15-,16?,17?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 527.52 g/mol, XLogP of 5.80, 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-7-methyl-3-(7,7,9,9-tetrafluoro-3-azabicyclo[3.3.1]nonan-3-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 172521701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).