3-[2-[(1S)-1-amino-2-(6-bromo-3-fluoro-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile

C21H14BrFN4O — CID 164915434

IUPAC3-[2-[(1S)-1-amino-2-(6-bromo-3-fluoro-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile
SMILESN#Cc1ccc2c(-c3ccccc3[C@@H](N)Cc3nc(Br)ccc3F)noc2c1
InChIInChI=1S/C21H14BrFN4O/c22-20-8-7-16(23)18(26-20)10-17(25)13-3-1-2-4-14(13)21-15-6-5-12(11-24)9-19(15)28-27-21/h1-9,17H,10,25H2/t17-/m0/s1
InChIKeyFYDQXDMDIZFTQH-KRWDZBQOSA-N
MW437.27 g/mol
LogP4.91
Rot. Bonds4

About 3-[2-[(1S)-1-amino-2-(6-bromo-3-fluoro-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile

3-[2-[(1S)-1-amino-2-(6-bromo-3-fluoro-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile (PubChem CID 164915434) has the molecular formula C21H14BrFN4O and a molecular weight of 437.27 g/mol. Its IUPAC name is 3-[2-[(1S)-1-amino-2-(6-bromo-3-fluoro-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile.

Molecular Properties

Compound Name3-[2-[(1S)-1-amino-2-(6-bromo-3-fluoro-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile
PubChem CID164915434
Molecular FormulaC21H14BrFN4O
Molecular Weight437.27 g/mol
Exact Mass436.03
IUPAC Name3-[2-[(1S)-1-amino-2-(6-bromo-3-fluoro-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile
SMILESN#Cc1ccc2c(-c3ccccc3[C@@H](N)Cc3nc(Br)ccc3F)noc2c1
InChIInChI=1S/C21H14BrFN4O/c22-20-8-7-16(23)18(26-20)10-17(25)13-3-1-2-4-14(13)21-15-6-5-12(11-24)9-19(15)28-27-21/h1-9,17H,10,25H2/t17-/m0/s1
InChIKeyFYDQXDMDIZFTQH-KRWDZBQOSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-1-amino-2-(6-bromo-3-fluoro-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile?
The IUPAC name of 3-[2-[(1S)-1-amino-2-(6-bromo-3-fluoro-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile (CID 164915434) is 3-[2-[(1S)-1-amino-2-(6-bromo-3-fluoro-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile.
What is the SMILES notation for 3-[2-[(1S)-1-amino-2-(6-bromo-3-fluoro-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile?
The canonical SMILES for 3-[2-[(1S)-1-amino-2-(6-bromo-3-fluoro-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile is N#Cc1ccc2c(-c3ccccc3[C@@H](N)Cc3nc(Br)ccc3F)noc2c1.
What is the InChIKey of 3-[2-[(1S)-1-amino-2-(6-bromo-3-fluoro-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile?
The InChIKey is FYDQXDMDIZFTQH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H14BrFN4O/c22-20-8-7-16(23)18(26-20)10-17(25)13-3-1-2-4-14(13)21-15-6-5-12(11-24)9-19(15)28-27-21/h1-9,17H,10,25H2/t17-/m0/s1.
What are the key properties of 3-[2-[(1S)-1-amino-2-(6-bromo-3-fluoro-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile?
3-[2-[(1S)-1-amino-2-(6-bromo-3-fluoro-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-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 3-[2-[(1S)-1-amino-2-(6-bromo-3-fluoro-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile is sourced from PubChem (CID 164915434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).