3-fluoro-4-[3-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]benzonitrile

C19H20FN7O — CID 133296323

IUPAC3-fluoro-4-[3-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]benzonitrile
SMILESCOCc1cc(NC2CCCN(c3ccc(C#N)cc3F)C2)n2ncnc2n1
InChIInChI=1S/C19H20FN7O/c1-28-11-15-8-18(27-19(25-15)22-12-23-27)24-14-3-2-6-26(10-14)17-5-4-13(9-21)7-16(17)20/h4-5,7-8,12,14,24H,2-3,6,10-11H2,1H3
InChIKeyOSVSASGXSFNCQR-UHFFFAOYSA-N
MW381.42 g/mol
LogP2.36
Rot. Bonds5

About 3-fluoro-4-[3-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]benzonitrile

3-fluoro-4-[3-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]benzonitrile (PubChem CID 133296323) has the molecular formula C19H20FN7O and a molecular weight of 381.42 g/mol. Its IUPAC name is 3-fluoro-4-[3-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[3-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]benzonitrile
PubChem CID133296323
Molecular FormulaC19H20FN7O
Molecular Weight381.42 g/mol
Exact Mass381.17
IUPAC Name3-fluoro-4-[3-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]benzonitrile
SMILESCOCc1cc(NC2CCCN(c3ccc(C#N)cc3F)C2)n2ncnc2n1
InChIInChI=1S/C19H20FN7O/c1-28-11-15-8-18(27-19(25-15)22-12-23-27)24-14-3-2-6-26(10-14)17-5-4-13(9-21)7-16(17)20/h4-5,7-8,12,14,24H,2-3,6,10-11H2,1H3
InChIKeyOSVSASGXSFNCQR-UHFFFAOYSA-N
XLogP2.36
TPSA91.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[3-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]benzonitrile (CID 133296323) is 3-fluoro-4-[3-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[3-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[3-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]benzonitrile is COCc1cc(NC2CCCN(c3ccc(C#N)cc3F)C2)n2ncnc2n1.
What is the InChIKey of 3-fluoro-4-[3-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]benzonitrile?
The InChIKey is OSVSASGXSFNCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN7O/c1-28-11-15-8-18(27-19(25-15)22-12-23-27)24-14-3-2-6-26(10-14)17-5-4-13(9-21)7-16(17)20/h4-5,7-8,12,14,24H,2-3,6,10-11H2,1H3.
What are the key properties of 3-fluoro-4-[3-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]benzonitrile?
3-fluoro-4-[3-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]benzonitrile has a molecular weight of 381.42 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 133296323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).