2-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-1,3-benzoxazol-5-yl]pyridine-4-carbonitrile

C19H14FN5O — CID 134398005

IUPAC2-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-1,3-benzoxazol-5-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(-c2ccc3oc([C@@]4(F)CCCN(C#N)C4)nc3c2)c1
InChIInChI=1S/C19H14FN5O/c20-19(5-1-7-25(11-19)12-22)18-24-16-9-14(2-3-17(16)26-18)15-8-13(10-21)4-6-23-15/h2-4,6,8-9H,1,5,7,11H2/t19-/m1/s1
InChIKeyCAJFCTOHBOXOFN-LJQANCHMSA-N
MW347.35 g/mol
LogP3.50
Rot. Bonds2

About 2-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-1,3-benzoxazol-5-yl]pyridine-4-carbonitrile

2-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-1,3-benzoxazol-5-yl]pyridine-4-carbonitrile (PubChem CID 134398005) has the molecular formula C19H14FN5O and a molecular weight of 347.35 g/mol. Its IUPAC name is 2-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-1,3-benzoxazol-5-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-1,3-benzoxazol-5-yl]pyridine-4-carbonitrile
PubChem CID134398005
Molecular FormulaC19H14FN5O
Molecular Weight347.35 g/mol
Exact Mass347.12
IUPAC Name2-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-1,3-benzoxazol-5-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(-c2ccc3oc([C@@]4(F)CCCN(C#N)C4)nc3c2)c1
InChIInChI=1S/C19H14FN5O/c20-19(5-1-7-25(11-19)12-22)18-24-16-9-14(2-3-17(16)26-18)15-8-13(10-21)4-6-23-15/h2-4,6,8-9H,1,5,7,11H2/t19-/m1/s1
InChIKeyCAJFCTOHBOXOFN-LJQANCHMSA-N
XLogP3.50
TPSA89.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-1,3-benzoxazol-5-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-1,3-benzoxazol-5-yl]pyridine-4-carbonitrile (CID 134398005) is 2-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-1,3-benzoxazol-5-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-1,3-benzoxazol-5-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-1,3-benzoxazol-5-yl]pyridine-4-carbonitrile is N#Cc1ccnc(-c2ccc3oc([C@@]4(F)CCCN(C#N)C4)nc3c2)c1.
What is the InChIKey of 2-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-1,3-benzoxazol-5-yl]pyridine-4-carbonitrile?
The InChIKey is CAJFCTOHBOXOFN-LJQANCHMSA-N. The full InChI is InChI=1S/C19H14FN5O/c20-19(5-1-7-25(11-19)12-22)18-24-16-9-14(2-3-17(16)26-18)15-8-13(10-21)4-6-23-15/h2-4,6,8-9H,1,5,7,11H2/t19-/m1/s1.
What are the key properties of 2-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-1,3-benzoxazol-5-yl]pyridine-4-carbonitrile?
2-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-1,3-benzoxazol-5-yl]pyridine-4-carbonitrile has a molecular weight of 347.35 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-1,3-benzoxazol-5-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 134398005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).