6-[(2S)-2-amino-2-[2-(6-chloro-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile

C21H14ClFN4O — CID 164915498

IUPAC6-[(2S)-2-amino-2-[2-(6-chloro-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile
SMILESN#Cc1ccc(F)c(C[C@H](N)c2ccccc2-c2noc3cc(Cl)ccc23)n1
InChIInChI=1S/C21H14ClFN4O/c22-12-5-7-16-20(9-12)28-27-21(16)15-4-2-1-3-14(15)18(25)10-19-17(23)8-6-13(11-24)26-19/h1-9,18H,10,25H2/t18-/m0/s1
InChIKeyMCCWSCYLLZPFPU-SFHVURJKSA-N
MW392.82 g/mol
LogP4.80
Rot. Bonds4

About 6-[(2S)-2-amino-2-[2-(6-chloro-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile

6-[(2S)-2-amino-2-[2-(6-chloro-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile (PubChem CID 164915498) has the molecular formula C21H14ClFN4O and a molecular weight of 392.82 g/mol. Its IUPAC name is 6-[(2S)-2-amino-2-[2-(6-chloro-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(2S)-2-amino-2-[2-(6-chloro-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile
PubChem CID164915498
Molecular FormulaC21H14ClFN4O
Molecular Weight392.82 g/mol
Exact Mass392.08
IUPAC Name6-[(2S)-2-amino-2-[2-(6-chloro-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile
SMILESN#Cc1ccc(F)c(C[C@H](N)c2ccccc2-c2noc3cc(Cl)ccc23)n1
InChIInChI=1S/C21H14ClFN4O/c22-12-5-7-16-20(9-12)28-27-21(16)15-4-2-1-3-14(15)18(25)10-19-17(23)8-6-13(11-24)26-19/h1-9,18H,10,25H2/t18-/m0/s1
InChIKeyMCCWSCYLLZPFPU-SFHVURJKSA-N
XLogP4.80
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2S)-2-amino-2-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-2-carbonitrile
CID 164915491
6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-2-carbonitrile
CID 164915756
2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine
CID 174201202
(1S)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine
CID 164915424
6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-2-carbonitrile
CID 174202525
6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-3-fluoropyridine-2-carbonitrile
CID 164915469
(1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine
CID 164915431
(1S)-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)-1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]ethanamine
CID 164915696
3-[2-[1-amino-2-(6-methyl-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile
CID 174200467
6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]ethyl]pyridine-2-carbonitrile;hydrochloride
CID 170943467
1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 18357475
(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine
CID 164915501

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-amino-2-[2-(6-chloro-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile?
The IUPAC name of 6-[(2S)-2-amino-2-[2-(6-chloro-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile (CID 164915498) is 6-[(2S)-2-amino-2-[2-(6-chloro-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile.
What is the SMILES notation for 6-[(2S)-2-amino-2-[2-(6-chloro-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile?
The canonical SMILES for 6-[(2S)-2-amino-2-[2-(6-chloro-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile is N#Cc1ccc(F)c(C[C@H](N)c2ccccc2-c2noc3cc(Cl)ccc23)n1.
What is the InChIKey of 6-[(2S)-2-amino-2-[2-(6-chloro-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile?
The InChIKey is MCCWSCYLLZPFPU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H14ClFN4O/c22-12-5-7-16-20(9-12)28-27-21(16)15-4-2-1-3-14(15)18(25)10-19-17(23)8-6-13(11-24)26-19/h1-9,18H,10,25H2/t18-/m0/s1.
What are the key properties of 6-[(2S)-2-amino-2-[2-(6-chloro-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile?
6-[(2S)-2-amino-2-[2-(6-chloro-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile has a molecular weight of 392.82 g/mol, XLogP of 4.80, 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-(6-chloro-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile is sourced from PubChem (CID 164915498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).