4-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-6-methylpyridine-2-carbonitrile

C22H14F2N8O — CID 146490614

IUPAC4-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-6-methylpyridine-2-carbonitrile
SMILESCc1cc(-c2c(-c3ncco3)nc(N)n3nc(Cc4c(F)cccc4F)nc23)cc(C#N)n1
InChIInChI=1S/C22H14F2N8O/c1-11-7-12(8-13(10-25)28-11)18-19(21-27-5-6-33-21)30-22(26)32-20(18)29-17(31-32)9-14-15(23)3-2-4-16(14)24/h2-8H,9H2,1H3,(H2,26,30)
InChIKeyLWYDAAASGGAOQH-UHFFFAOYSA-N
MW444.41 g/mol
LogP3.47
Rot. Bonds4

About 4-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-6-methylpyridine-2-carbonitrile

4-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-6-methylpyridine-2-carbonitrile (PubChem CID 146490614) has the molecular formula C22H14F2N8O and a molecular weight of 444.41 g/mol. Its IUPAC name is 4-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-6-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-6-methylpyridine-2-carbonitrile
PubChem CID146490614
Molecular FormulaC22H14F2N8O
Molecular Weight444.41 g/mol
Exact Mass444.13
IUPAC Name4-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-6-methylpyridine-2-carbonitrile
SMILESCc1cc(-c2c(-c3ncco3)nc(N)n3nc(Cc4c(F)cccc4F)nc23)cc(C#N)n1
InChIInChI=1S/C22H14F2N8O/c1-11-7-12(8-13(10-25)28-11)18-19(21-27-5-6-33-21)30-22(26)32-20(18)29-17(31-32)9-14-15(23)3-2-4-16(14)24/h2-8H,9H2,1H3,(H2,26,30)
InChIKeyLWYDAAASGGAOQH-UHFFFAOYSA-N
XLogP3.47
TPSA131.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-6-methylpyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-6-methylpyridine-2-carbonitrile?
The IUPAC name of 4-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-6-methylpyridine-2-carbonitrile (CID 146490614) is 4-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-6-methylpyridine-2-carbonitrile.
What is the SMILES notation for 4-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-6-methylpyridine-2-carbonitrile?
The canonical SMILES for 4-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-6-methylpyridine-2-carbonitrile is Cc1cc(-c2c(-c3ncco3)nc(N)n3nc(Cc4c(F)cccc4F)nc23)cc(C#N)n1.
What is the InChIKey of 4-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-6-methylpyridine-2-carbonitrile?
The InChIKey is LWYDAAASGGAOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N8O/c1-11-7-12(8-13(10-25)28-11)18-19(21-27-5-6-33-21)30-22(26)32-20(18)29-17(31-32)9-14-15(23)3-2-4-16(14)24/h2-8H,9H2,1H3,(H2,26,30).
What are the key properties of 4-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-6-methylpyridine-2-carbonitrile?
4-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-6-methylpyridine-2-carbonitrile has a molecular weight of 444.41 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-6-methylpyridine-2-carbonitrile is sourced from PubChem (CID 146490614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).