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

C22H17BrN4O — CID 164915491

IUPAC6-[(2S)-2-amino-2-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-2-carbonitrile
SMILESCc1ccc(C#N)nc1C[C@H](N)c1ccccc1-c1noc2cc(Br)ccc12
InChIInChI=1S/C22H17BrN4O/c1-13-6-8-15(12-24)26-20(13)11-19(25)16-4-2-3-5-17(16)22-18-9-7-14(23)10-21(18)28-27-22/h2-10,19H,11,25H2,1H3/t19-/m0/s1
InChIKeyRTPJKUCEJBPVKH-IBGZPJMESA-N
MW433.31 g/mol
LogP5.07
Rot. Bonds4

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

6-[(2S)-2-amino-2-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-2-carbonitrile (PubChem CID 164915491) has the molecular formula C22H17BrN4O and a molecular weight of 433.31 g/mol. Its IUPAC name is 6-[(2S)-2-amino-2-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(2S)-2-amino-2-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-2-carbonitrile
PubChem CID164915491
Molecular FormulaC22H17BrN4O
Molecular Weight433.31 g/mol
Exact Mass432.06
IUPAC Name6-[(2S)-2-amino-2-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-2-carbonitrile
SMILESCc1ccc(C#N)nc1C[C@H](N)c1ccccc1-c1noc2cc(Br)ccc12
InChIInChI=1S/C22H17BrN4O/c1-13-6-8-15(12-24)26-20(13)11-19(25)16-4-2-3-5-17(16)22-18-9-7-14(23)10-21(18)28-27-22/h2-10,19H,11,25H2,1H3/t19-/m0/s1
InChIKeyRTPJKUCEJBPVKH-IBGZPJMESA-N
XLogP5.07
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.31
LogP ≤ 55.07
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-methylpyridine-2-carbonitrile?
The IUPAC name of 6-[(2S)-2-amino-2-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-2-carbonitrile (CID 164915491) is 6-[(2S)-2-amino-2-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-2-carbonitrile.
What is the SMILES notation for 6-[(2S)-2-amino-2-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-2-carbonitrile?
The canonical SMILES for 6-[(2S)-2-amino-2-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-2-carbonitrile is Cc1ccc(C#N)nc1C[C@H](N)c1ccccc1-c1noc2cc(Br)ccc12.
What is the InChIKey of 6-[(2S)-2-amino-2-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-2-carbonitrile?
The InChIKey is RTPJKUCEJBPVKH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H17BrN4O/c1-13-6-8-15(12-24)26-20(13)11-19(25)16-4-2-3-5-17(16)22-18-9-7-14(23)10-21(18)28-27-22/h2-10,19H,11,25H2,1H3/t19-/m0/s1.
What are the key properties of 6-[(2S)-2-amino-2-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-2-carbonitrile?
6-[(2S)-2-amino-2-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-2-carbonitrile has a molecular weight of 433.31 g/mol, XLogP of 5.07, 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-methylpyridine-2-carbonitrile is sourced from PubChem (CID 164915491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).