3,5-difluoro-4-[[2-(oxolan-3-yloxy)-4-pyridinyl]methylamino]benzonitrile

C17H15F2N3O2 — CID 133415731

IUPAC3,5-difluoro-4-[[2-(oxolan-3-yloxy)-4-pyridinyl]methylamino]benzonitrile
SMILESN#Cc1cc(F)c(NCc2ccnc(OC3CCOC3)c2)c(F)c1
InChIInChI=1S/C17H15F2N3O2/c18-14-5-12(8-20)6-15(19)17(14)22-9-11-1-3-21-16(7-11)24-13-2-4-23-10-13/h1,3,5-7,13,22H,2,4,9-10H2
InChIKeyWFGHVXDSTPPURG-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.01
Rot. Bonds5

About 3,5-difluoro-4-[[2-(oxolan-3-yloxy)-4-pyridinyl]methylamino]benzonitrile

3,5-difluoro-4-[[2-(oxolan-3-yloxy)-4-pyridinyl]methylamino]benzonitrile (PubChem CID 133415731) has the molecular formula C17H15F2N3O2 and a molecular weight of 331.32 g/mol. Its IUPAC name is 3,5-difluoro-4-[[2-(oxolan-3-yloxy)-4-pyridinyl]methylamino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[2-(oxolan-3-yloxy)-4-pyridinyl]methylamino]benzonitrile
PubChem CID133415731
Molecular FormulaC17H15F2N3O2
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name3,5-difluoro-4-[[2-(oxolan-3-yloxy)-4-pyridinyl]methylamino]benzonitrile
SMILESN#Cc1cc(F)c(NCc2ccnc(OC3CCOC3)c2)c(F)c1
InChIInChI=1S/C17H15F2N3O2/c18-14-5-12(8-20)6-15(19)17(14)22-9-11-1-3-21-16(7-11)24-13-2-4-23-10-13/h1,3,5-7,13,22H,2,4,9-10H2
InChIKeyWFGHVXDSTPPURG-UHFFFAOYSA-N
XLogP3.01
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[2-(oxolan-3-yloxy)-4-pyridinyl]methylamino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[2-(oxolan-3-yloxy)-4-pyridinyl]methylamino]benzonitrile (CID 133415731) is 3,5-difluoro-4-[[2-(oxolan-3-yloxy)-4-pyridinyl]methylamino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[2-(oxolan-3-yloxy)-4-pyridinyl]methylamino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[2-(oxolan-3-yloxy)-4-pyridinyl]methylamino]benzonitrile is N#Cc1cc(F)c(NCc2ccnc(OC3CCOC3)c2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[[2-(oxolan-3-yloxy)-4-pyridinyl]methylamino]benzonitrile?
The InChIKey is WFGHVXDSTPPURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O2/c18-14-5-12(8-20)6-15(19)17(14)22-9-11-1-3-21-16(7-11)24-13-2-4-23-10-13/h1,3,5-7,13,22H,2,4,9-10H2.
What are the key properties of 3,5-difluoro-4-[[2-(oxolan-3-yloxy)-4-pyridinyl]methylamino]benzonitrile?
3,5-difluoro-4-[[2-(oxolan-3-yloxy)-4-pyridinyl]methylamino]benzonitrile has a molecular weight of 331.32 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[2-(oxolan-3-yloxy)-4-pyridinyl]methylamino]benzonitrile is sourced from PubChem (CID 133415731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).