2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxy-N'-methyl-6-(methylideneamino)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]benzenecarboximidamide

C27H28F2N8O3 — CID 146510160

IUPAC2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxy-N'-methyl-6-(methylideneamino)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]benzenecarboximidamide
SMILESC=Nc1ccc(OC)c(OC2CCNCC2(F)F)c1/C(=N\C)Nc1ccc(Oc2cc3ncnn3cn2)c(C)c1
InChIInChI=1S/C27H28F2N8O3/c1-16-11-17(5-7-19(16)39-23-12-22-33-14-35-37(22)15-34-23)36-26(31-3)24-18(30-2)6-8-20(38-4)25(24)40-21-9-10-32-13-27(21,28)29/h5-8,11-12,14-15,21,32H,2,9-10,13H2,1,3-4H3,(H,31,36)
InChIKeyGKIMCKBDZGURQL-UHFFFAOYSA-N
MW550.57 g/mol
LogP4.43
Rot. Bonds8

About 2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxy-N'-methyl-6-(methylideneamino)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]benzenecarboximidamide

2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxy-N'-methyl-6-(methylideneamino)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]benzenecarboximidamide (PubChem CID 146510160) has the molecular formula C27H28F2N8O3 and a molecular weight of 550.57 g/mol. Its IUPAC name is 2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxy-N'-methyl-6-(methylideneamino)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxy-N'-methyl-6-(methylideneamino)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]benzenecarboximidamide
PubChem CID146510160
Molecular FormulaC27H28F2N8O3
Molecular Weight550.57 g/mol
Exact Mass550.23
IUPAC Name2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxy-N'-methyl-6-(methylideneamino)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]benzenecarboximidamide
SMILESC=Nc1ccc(OC)c(OC2CCNCC2(F)F)c1/C(=N\C)Nc1ccc(Oc2cc3ncnn3cn2)c(C)c1
InChIInChI=1S/C27H28F2N8O3/c1-16-11-17(5-7-19(16)39-23-12-22-33-14-35-37(22)15-34-23)36-26(31-3)24-18(30-2)6-8-20(38-4)25(24)40-21-9-10-32-13-27(21,28)29/h5-8,11-12,14-15,21,32H,2,9-10,13H2,1,3-4H3,(H,31,36)
InChIKeyGKIMCKBDZGURQL-UHFFFAOYSA-N
XLogP4.43
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.57
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxy-N'-methyl-6-(methylideneamino)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]benzenecarboximidamide?
The IUPAC name of 2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxy-N'-methyl-6-(methylideneamino)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]benzenecarboximidamide (CID 146510160) is 2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxy-N'-methyl-6-(methylideneamino)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]benzenecarboximidamide.
What is the SMILES notation for 2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxy-N'-methyl-6-(methylideneamino)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]benzenecarboximidamide?
The canonical SMILES for 2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxy-N'-methyl-6-(methylideneamino)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]benzenecarboximidamide is C=Nc1ccc(OC)c(OC2CCNCC2(F)F)c1/C(=N\C)Nc1ccc(Oc2cc3ncnn3cn2)c(C)c1.
What is the InChIKey of 2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxy-N'-methyl-6-(methylideneamino)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]benzenecarboximidamide?
The InChIKey is GKIMCKBDZGURQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8O3/c1-16-11-17(5-7-19(16)39-23-12-22-33-14-35-37(22)15-34-23)36-26(31-3)24-18(30-2)6-8-20(38-4)25(24)40-21-9-10-32-13-27(21,28)29/h5-8,11-12,14-15,21,32H,2,9-10,13H2,1,3-4H3,(H,31,36).
What are the key properties of 2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxy-N'-methyl-6-(methylideneamino)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]benzenecarboximidamide?
2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxy-N'-methyl-6-(methylideneamino)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]benzenecarboximidamide has a molecular weight of 550.57 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxy-N'-methyl-6-(methylideneamino)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]benzenecarboximidamide is sourced from PubChem (CID 146510160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).