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

C21H14BrFN4O — CID 164915537

IUPAC6-[(2S)-2-amino-2-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile
SMILESN#Cc1ccc(F)c(C[C@H](N)c2ccccc2-c2noc3cc(Br)ccc23)n1
InChIInChI=1S/C21H14BrFN4O/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
InChIKeyBIQMTFVQQNZYLW-SFHVURJKSA-N
MW437.27 g/mol
LogP4.91
Rot. Bonds4

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

6-[(2S)-2-amino-2-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile (PubChem CID 164915537) has the molecular formula C21H14BrFN4O and a molecular weight of 437.27 g/mol. Its IUPAC name is 6-[(2S)-2-amino-2-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(2S)-2-amino-2-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile
PubChem CID164915537
Molecular FormulaC21H14BrFN4O
Molecular Weight437.27 g/mol
Exact Mass436.03
IUPAC Name6-[(2S)-2-amino-2-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile
SMILESN#Cc1ccc(F)c(C[C@H](N)c2ccccc2-c2noc3cc(Br)ccc23)n1
InChIInChI=1S/C21H14BrFN4O/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
InChIKeyBIQMTFVQQNZYLW-SFHVURJKSA-N
XLogP4.91
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.27
LogP ≤ 54.91
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-(6-bromo-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile?
The IUPAC name of 6-[(2S)-2-amino-2-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile (CID 164915537) is 6-[(2S)-2-amino-2-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile.
What is the SMILES notation for 6-[(2S)-2-amino-2-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile?
The canonical SMILES for 6-[(2S)-2-amino-2-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile is N#Cc1ccc(F)c(C[C@H](N)c2ccccc2-c2noc3cc(Br)ccc23)n1.
What is the InChIKey of 6-[(2S)-2-amino-2-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile?
The InChIKey is BIQMTFVQQNZYLW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H14BrFN4O/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-bromo-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile?
6-[(2S)-2-amino-2-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile has a molecular weight of 437.27 g/mol, XLogP of 4.91, 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-bromo-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-fluoropyridine-2-carbonitrile is sourced from PubChem (CID 164915537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).