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

C21H16ClFN4O — CID 170943467

IUPAC6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]ethyl]pyridine-2-carbonitrile;hydrochloride
SMILESCl.N#Cc1cccc(C[C@H](N)c2c(F)cccc2-c2noc3ccccc23)n1
InChIInChI=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
InChIKeyOEJSOAWDOWWAPB-FERBBOLQSA-N
MW394.84 g/mol
LogP4.56
Rot. Bonds4

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 Name6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]ethyl]pyridine-2-carbonitrile;hydrochloride
PubChem CID170943467
Molecular FormulaC21H16ClFN4O
Molecular Weight394.84 g/mol
Exact Mass394.10
IUPAC Name6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]ethyl]pyridine-2-carbonitrile;hydrochloride
SMILESCl.N#Cc1cccc(C[C@H](N)c2c(F)cccc2-c2noc3ccccc23)n1
InChIInChI=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
InChIKeyOEJSOAWDOWWAPB-FERBBOLQSA-N
XLogP4.56
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).