5-amino-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-3-carbonitrile

C13H8F2N4O2 — CID 60922507

IUPAC5-amino-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-3-carbonitrile
SMILESN#Cc1cc(N)cnc1Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H8F2N4O2/c14-13(15)20-10-2-1-9(4-11(10)21-13)19-12-7(5-16)3-8(17)6-18-12/h1-4,6H,17H2,(H,18,19)
InChIKeyKNFZJCYIOUWVNV-UHFFFAOYSA-N
MW290.23 g/mol
LogP2.60
Rot. Bonds2

About 5-amino-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-3-carbonitrile

5-amino-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-3-carbonitrile (PubChem CID 60922507) has the molecular formula C13H8F2N4O2 and a molecular weight of 290.23 g/mol. Its IUPAC name is 5-amino-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-amino-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-3-carbonitrile
PubChem CID60922507
Molecular FormulaC13H8F2N4O2
Molecular Weight290.23 g/mol
Exact Mass290.06
IUPAC Name5-amino-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-3-carbonitrile
SMILESN#Cc1cc(N)cnc1Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H8F2N4O2/c14-13(15)20-10-2-1-9(4-11(10)21-13)19-12-7(5-16)3-8(17)6-18-12/h1-4,6H,17H2,(H,18,19)
InChIKeyKNFZJCYIOUWVNV-UHFFFAOYSA-N
XLogP2.60
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-3-carbonitrile?
The IUPAC name of 5-amino-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-3-carbonitrile (CID 60922507) is 5-amino-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-3-carbonitrile.
What is the SMILES notation for 5-amino-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-3-carbonitrile?
The canonical SMILES for 5-amino-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-3-carbonitrile is N#Cc1cc(N)cnc1Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 5-amino-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-3-carbonitrile?
The InChIKey is KNFZJCYIOUWVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N4O2/c14-13(15)20-10-2-1-9(4-11(10)21-13)19-12-7(5-16)3-8(17)6-18-12/h1-4,6H,17H2,(H,18,19).
What are the key properties of 5-amino-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-3-carbonitrile?
5-amino-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-3-carbonitrile has a molecular weight of 290.23 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-3-carbonitrile is sourced from PubChem (CID 60922507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).