6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-3-fluoropyridine-2-carbonitrile

C21H15FN4O — CID 164915469

IUPAC6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-3-fluoropyridine-2-carbonitrile
SMILESN#Cc1nc(C[C@H](N)c2ccccc2-c2noc3ccccc23)ccc1F
InChIInChI=1S/C21H15FN4O/c22-17-10-9-13(25-19(17)12-23)11-18(24)14-5-1-2-6-15(14)21-16-7-3-4-8-20(16)27-26-21/h1-10,18H,11,24H2/t18-/m0/s1
InChIKeyDJLVBZPIALXQMO-SFHVURJKSA-N
MW358.38 g/mol
LogP4.14
Rot. Bonds4

About 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-3-fluoropyridine-2-carbonitrile

6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-3-fluoropyridine-2-carbonitrile (PubChem CID 164915469) has the molecular formula C21H15FN4O and a molecular weight of 358.38 g/mol. Its IUPAC name is 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-3-fluoropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-3-fluoropyridine-2-carbonitrile
PubChem CID164915469
Molecular FormulaC21H15FN4O
Molecular Weight358.38 g/mol
Exact Mass358.12
IUPAC Name6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-3-fluoropyridine-2-carbonitrile
SMILESN#Cc1nc(C[C@H](N)c2ccccc2-c2noc3ccccc23)ccc1F
InChIInChI=1S/C21H15FN4O/c22-17-10-9-13(25-19(17)12-23)11-18(24)14-5-1-2-6-15(14)21-16-7-3-4-8-20(16)27-26-21/h1-10,18H,11,24H2/t18-/m0/s1
InChIKeyDJLVBZPIALXQMO-SFHVURJKSA-N
XLogP4.14
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-2-carbonitrile
CID 174202525
(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine
CID 164915501
6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile;hydrochloride
CID 174201368
(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethanamine
CID 164915454
6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]ethyl]pyridine-2-carbonitrile;hydrochloride
CID 170943467
6-[(2S)-2-amino-2-[2-(6-chloro-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile
CID 164915498
1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 18357475
6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-2-carbonitrile
CID 164915756
3-[2-[1-amino-2-(6-methyl-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile
CID 174200467
1-[6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]-3-methylurea
CID 164915348
[6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]carbamic acid
CID 174201473
2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine
CID 174201202

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-3-fluoropyridine-2-carbonitrile?
The IUPAC name of 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-3-fluoropyridine-2-carbonitrile (CID 164915469) is 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-3-fluoropyridine-2-carbonitrile.
What is the SMILES notation for 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-3-fluoropyridine-2-carbonitrile?
The canonical SMILES for 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-3-fluoropyridine-2-carbonitrile is N#Cc1nc(C[C@H](N)c2ccccc2-c2noc3ccccc23)ccc1F.
What is the InChIKey of 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-3-fluoropyridine-2-carbonitrile?
The InChIKey is DJLVBZPIALXQMO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H15FN4O/c22-17-10-9-13(25-19(17)12-23)11-18(24)14-5-1-2-6-15(14)21-16-7-3-4-8-20(16)27-26-21/h1-10,18H,11,24H2/t18-/m0/s1.
What are the key properties of 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-3-fluoropyridine-2-carbonitrile?
6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-3-fluoropyridine-2-carbonitrile has a molecular weight of 358.38 g/mol, XLogP of 4.14, 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)phenyl]ethyl]-3-fluoropyridine-2-carbonitrile is sourced from PubChem (CID 164915469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).