6-chloro-3-[[(1R)-1-[2-cyano-3-[(1R)-3,3-difluorocyclopentyl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

About 6-chloro-3-[[(1R)-1-[2-cyano-3-[(1R)-3,3-difluorocyclopentyl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[2-cyano-3-[(1R)-3,3-difluorocyclopentyl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 172522172) has the molecular formula C23H20ClF2N5O2 and a molecular weight of 471.90 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-cyano-3-[(1R)-3,3-difluorocyclopentyl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name	6-chloro-3-[[(1R)-1-[2-cyano-3-[(1R)-3,3-difluorocyclopentyl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
PubChem CID	172522172
Molecular Formula	C23H20ClF2N5O2
Molecular Weight	471.90 g/mol
Exact Mass	471.13
IUPAC Name	6-chloro-3-[[(1R)-1-[2-cyano-3-[(1R)-3,3-difluorocyclopentyl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILES	Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc([C@@H]3CCC(F)(F)C3)c(C#N)nc2c1
InChI	InChI=1S/C23H20ClF2N5O2/c1-11-7-14(12(2)28-15-3-4-18(24)30-21(15)22(32)33)20-16(8-11)29-17(10-27)19(31-20)13-5-6-23(25,26)9-13/h3-4,7-8,12-13,28H,5-6,9H2,1-2H3,(H,32,33)/t12-,13-/m1/s1
InChIKey	OMHDQBIODPOKKK-CHWSQXEVSA-N
XLogP	5.63
TPSA	111.79 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.90
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[2-cyano-3-[(1R)-3,3-difluorocyclopentyl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-cyano-3-[(1R)-3,3-difluorocyclopentyl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 172522172) is 6-chloro-3-[[(1R)-1-[2-cyano-3-[(1R)-3,3-difluorocyclopentyl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-cyano-3-[(1R)-3,3-difluorocyclopentyl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-cyano-3-[(1R)-3,3-difluorocyclopentyl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc([C@@H]3CCC(F)(F)C3)c(C#N)nc2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-cyano-3-[(1R)-3,3-difluorocyclopentyl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is OMHDQBIODPOKKK-CHWSQXEVSA-N. The full InChI is InChI=1S/C23H20ClF2N5O2/c1-11-7-14(12(2)28-15-3-4-18(24)30-21(15)22(32)33)20-16(8-11)29-17(10-27)19(31-20)13-5-6-23(25,26)9-13/h3-4,7-8,12-13,28H,5-6,9H2,1-2H3,(H,32,33)/t12-,13-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[2-cyano-3-[(1R)-3,3-difluorocyclopentyl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[2-cyano-3-[(1R)-3,3-difluorocyclopentyl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 471.90 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-cyano-3-[(1R)-3,3-difluorocyclopentyl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 172522172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).