3-[[(1R)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyrazine-2-carboxylic acid

C22H21F2N7O2 — CID 172522116

IUPAC3-[[(1R)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyrazine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2nccnc2C(=O)O)c2nc(N3CCC(F)(F)CC3)c(C#N)nc2c1
InChIInChI=1S/C22H21F2N7O2/c1-12-9-14(13(2)28-19-18(21(32)33)26-5-6-27-19)17-15(10-12)29-16(11-25)20(30-17)31-7-3-22(23,24)4-8-31/h5-6,9-10,13H,3-4,7-8H2,1-2H3,(H,27,28)(H,32,33)/t13-/m1/s1
InChIKeyQGVALDCFQLYMHY-CYBMUJFWSA-N
MW453.45 g/mol
LogP3.71
Rot. Bonds5

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

3-[[(1R)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyrazine-2-carboxylic acid (PubChem CID 172522116) has the molecular formula C22H21F2N7O2 and a molecular weight of 453.45 g/mol. Its IUPAC name is 3-[[(1R)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(1R)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyrazine-2-carboxylic acid
PubChem CID172522116
Molecular FormulaC22H21F2N7O2
Molecular Weight453.45 g/mol
Exact Mass453.17
IUPAC Name3-[[(1R)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyrazine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2nccnc2C(=O)O)c2nc(N3CCC(F)(F)CC3)c(C#N)nc2c1
InChIInChI=1S/C22H21F2N7O2/c1-12-9-14(13(2)28-19-18(21(32)33)26-5-6-27-19)17-15(10-12)29-16(11-25)20(30-17)31-7-3-22(23,24)4-8-31/h5-6,9-10,13H,3-4,7-8H2,1-2H3,(H,27,28)(H,32,33)/t13-/m1/s1
InChIKeyQGVALDCFQLYMHY-CYBMUJFWSA-N
XLogP3.71
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[[(1R)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyrazine-2-carboxylic acid (CID 172522116) is 3-[[(1R)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[[(1R)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[[(1R)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyrazine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2nccnc2C(=O)O)c2nc(N3CCC(F)(F)CC3)c(C#N)nc2c1.
What is the InChIKey of 3-[[(1R)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyrazine-2-carboxylic acid?
The InChIKey is QGVALDCFQLYMHY-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H21F2N7O2/c1-12-9-14(13(2)28-19-18(21(32)33)26-5-6-27-19)17-15(10-12)29-16(11-25)20(30-17)31-7-3-22(23,24)4-8-31/h5-6,9-10,13H,3-4,7-8H2,1-2H3,(H,27,28)(H,32,33)/t13-/m1/s1.
What are the key properties of 3-[[(1R)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyrazine-2-carboxylic acid?
3-[[(1R)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyrazine-2-carboxylic acid has a molecular weight of 453.45 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 172522116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).