4-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]pyridine-2-carbonitrile

C18H13FN6O — CID 134398133

IUPAC4-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]pyridine-2-carbonitrile
SMILESN#Cc1cc(-c2cnc3oc([C@@]4(F)CCCN(C#N)C4)nc3c2)ccn1
InChIInChI=1S/C18H13FN6O/c19-18(3-1-5-25(10-18)11-21)17-24-15-7-13(9-23-16(15)26-17)12-2-4-22-14(6-12)8-20/h2,4,6-7,9H,1,3,5,10H2/t18-/m1/s1
InChIKeyPSFHWQSIAPFHKC-GOSISDBHSA-N
MW348.34 g/mol
LogP2.90
Rot. Bonds2

About 4-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]pyridine-2-carbonitrile

4-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]pyridine-2-carbonitrile (PubChem CID 134398133) has the molecular formula C18H13FN6O and a molecular weight of 348.34 g/mol. Its IUPAC name is 4-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]pyridine-2-carbonitrile
PubChem CID134398133
Molecular FormulaC18H13FN6O
Molecular Weight348.34 g/mol
Exact Mass348.11
IUPAC Name4-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]pyridine-2-carbonitrile
SMILESN#Cc1cc(-c2cnc3oc([C@@]4(F)CCCN(C#N)C4)nc3c2)ccn1
InChIInChI=1S/C18H13FN6O/c19-18(3-1-5-25(10-18)11-21)17-24-15-7-13(9-23-16(15)26-17)12-2-4-22-14(6-12)8-20/h2,4,6-7,9H,1,3,5,10H2/t18-/m1/s1
InChIKeyPSFHWQSIAPFHKC-GOSISDBHSA-N
XLogP2.90
TPSA102.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]pyridine-2-carbonitrile (CID 134398133) is 4-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]pyridine-2-carbonitrile is N#Cc1cc(-c2cnc3oc([C@@]4(F)CCCN(C#N)C4)nc3c2)ccn1.
What is the InChIKey of 4-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]pyridine-2-carbonitrile?
The InChIKey is PSFHWQSIAPFHKC-GOSISDBHSA-N. The full InChI is InChI=1S/C18H13FN6O/c19-18(3-1-5-25(10-18)11-21)17-24-15-7-13(9-23-16(15)26-17)12-2-4-22-14(6-12)8-20/h2,4,6-7,9H,1,3,5,10H2/t18-/m1/s1.
What are the key properties of 4-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]pyridine-2-carbonitrile?
4-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]pyridine-2-carbonitrile has a molecular weight of 348.34 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R)-1-cyano-3-fluoropiperidin-3-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 134398133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).