3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-methylbenzonitrile

C20H14F2N6O — CID 147584695

IUPAC3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1cc2nc(C(O)c3c(F)cccc3F)nn2c(N)n1
InChIInChI=1S/C20H14F2N6O/c1-10-11(9-23)4-2-5-12(10)15-8-16-26-19(27-28(16)20(24)25-15)18(29)17-13(21)6-3-7-14(17)22/h2-8,18,29H,1H3,(H2,24,25)
InChIKeyFXCNVKPKWFPQII-UHFFFAOYSA-N
MW392.37 g/mol
LogP2.91
Rot. Bonds3

About 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-methylbenzonitrile

3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-methylbenzonitrile (PubChem CID 147584695) has the molecular formula C20H14F2N6O and a molecular weight of 392.37 g/mol. Its IUPAC name is 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-methylbenzonitrile
PubChem CID147584695
Molecular FormulaC20H14F2N6O
Molecular Weight392.37 g/mol
Exact Mass392.12
IUPAC Name3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1cc2nc(C(O)c3c(F)cccc3F)nn2c(N)n1
InChIInChI=1S/C20H14F2N6O/c1-10-11(9-23)4-2-5-12(10)15-8-16-26-19(27-28(16)20(24)25-15)18(29)17-13(21)6-3-7-14(17)22/h2-8,18,29H,1H3,(H2,24,25)
InChIKeyFXCNVKPKWFPQII-UHFFFAOYSA-N
XLogP2.91
TPSA113.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US11168089, Ex. No. 14
CID 151510494
US11168089, Ex. No. 15
CID 152152200
US11673894, Ex. No. 50
CID 139508714
US11673894, Ex. No. 45
CID 139508747
US11673894, Ex. No. 76
CID 139508874
US11161850, Example 49
CID 146307001
US11161850, Example 55
CID 146307029
US11161850, Example 92
CID 146307040
US11161850, Example 51
CID 146307047
US11161850, Example 102
CID 146307054
US11161850, Example 100
CID 146307071
US11161850, Example 108
CID 146307074

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-methylbenzonitrile?
The IUPAC name of 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-methylbenzonitrile (CID 147584695) is 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-methylbenzonitrile?
The canonical SMILES for 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-methylbenzonitrile is Cc1c(C#N)cccc1-c1cc2nc(C(O)c3c(F)cccc3F)nn2c(N)n1.
What is the InChIKey of 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-methylbenzonitrile?
The InChIKey is FXCNVKPKWFPQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N6O/c1-10-11(9-23)4-2-5-12(10)15-8-16-26-19(27-28(16)20(24)25-15)18(29)17-13(21)6-3-7-14(17)22/h2-8,18,29H,1H3,(H2,24,25).
What are the key properties of 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-methylbenzonitrile?
3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-methylbenzonitrile has a molecular weight of 392.37 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-methylbenzonitrile is sourced from PubChem (CID 147584695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).