6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

C22H20ClN5O3 — CID 172522048

IUPAC6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc([C@H]3CCOC3)c(C#N)nc2c1
InChIInChI=1S/C22H20ClN5O3/c1-11-7-14(12(2)25-15-3-4-18(23)27-21(15)22(29)30)20-16(8-11)26-17(9-24)19(28-20)13-5-6-31-10-13/h3-4,7-8,12-13,25H,5-6,10H2,1-2H3,(H,29,30)/t12-,13+/m1/s1
InChIKeyIPCTWFWLHKOXIV-OLZOCXBDSA-N
MW437.89 g/mol
LogP4.23
Rot. Bonds5

About 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 172522048) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
PubChem CID172522048
Molecular FormulaC22H20ClN5O3
Molecular Weight437.89 g/mol
Exact Mass437.13
IUPAC Name6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc([C@H]3CCOC3)c(C#N)nc2c1
InChIInChI=1S/C22H20ClN5O3/c1-11-7-14(12(2)25-15-3-4-18(23)27-21(15)22(29)30)20-16(8-11)26-17(9-24)19(28-20)13-5-6-31-10-13/h3-4,7-8,12-13,25H,5-6,10H2,1-2H3,(H,29,30)/t12-,13+/m1/s1
InChIKeyIPCTWFWLHKOXIV-OLZOCXBDSA-N
XLogP4.23
TPSA121.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 172522048) is 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc([C@H]3CCOC3)c(C#N)nc2c1.
What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?
The InChIKey is IPCTWFWLHKOXIV-OLZOCXBDSA-N. The full InChI is InChI=1S/C22H20ClN5O3/c1-11-7-14(12(2)25-15-3-4-18(23)27-21(15)22(29)30)20-16(8-11)26-17(9-24)19(28-20)13-5-6-31-10-13/h3-4,7-8,12-13,25H,5-6,10H2,1-2H3,(H,29,30)/t12-,13+/m1/s1.
What are the key properties of 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?
6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 437.89 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 172522048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).