6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]ethyl]pyridine-2-carbonitrile;hydrochloride

C21H16ClFN4O — CID 170943467

About 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]ethyl]pyridine-2-carbonitrile;hydrochloride

6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]ethyl]pyridine-2-carbonitrile;hydrochloride (PubChem CID 170943467) has the molecular formula C21H16ClFN4O and a molecular weight of 394.84 g/mol. Its IUPAC name is 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]ethyl]pyridine-2-carbonitrile;hydrochloride.

Molecular Properties

• Compound Name: 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]ethyl]pyridine-2-carbonitrile;hydrochloride
• PubChem CID: 170943467
• Molecular Formula: C21H16ClFN4O
• Molecular Weight: 394.84 g/mol
• Exact Mass: 394.10
• IUPAC Name: 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]ethyl]pyridine-2-carbonitrile;hydrochloride
• SMILES: Cl.N#Cc1cccc(C[C@H](N)c2c(F)cccc2-c2noc3ccccc23)n1
• InChI: InChI=1S/C21H15FN4O.ClH/c22-17-9-4-8-16(21-15-7-1-2-10-19(15)27-26-21)20(17)18(24)11-13-5-3-6-14(12-23)25-13;/h1-10,18H,11,24H2;1H/t18-;/m0./s1
• InChIKey: OEJSOAWDOWWAPB-FERBBOLQSA-N
• XLogP: 4.56
• TPSA: 88.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.84
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]ethyl]pyridine-2-carbonitrile;hydrochloride?

The IUPAC name of 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]ethyl]pyridine-2-carbonitrile;hydrochloride (CID 170943467) is 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]ethyl]pyridine-2-carbonitrile;hydrochloride.

What is the SMILES notation for 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]ethyl]pyridine-2-carbonitrile;hydrochloride?

The canonical SMILES for 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]ethyl]pyridine-2-carbonitrile;hydrochloride is Cl.N#Cc1cccc(C[C@H](N)c2c(F)cccc2-c2noc3ccccc23)n1.

What is the InChIKey of 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]ethyl]pyridine-2-carbonitrile;hydrochloride?

The InChIKey is OEJSOAWDOWWAPB-FERBBOLQSA-N. The full InChI is InChI=1S/C21H15FN4O.ClH/c22-17-9-4-8-16(21-15-7-1-2-10-19(15)27-26-21)20(17)18(24)11-13-5-3-6-14(12-23)25-13;/h1-10,18H,11,24H2;1H/t18-;/m0./s1.

What are the key properties of 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]ethyl]pyridine-2-carbonitrile;hydrochloride?

6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]ethyl]pyridine-2-carbonitrile;hydrochloride has a molecular weight of 394.84 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]ethyl]pyridine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 170943467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).