2-[2-(2,2-difluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

C13H15F2N3O — CID 103081737

IUPAC2-[2-(2,2-difluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESN#Cc1cc2c(nc1NCCOCC(F)F)CCC2
InChIInChI=1S/C13H15F2N3O/c14-12(15)8-19-5-4-17-13-10(7-16)6-9-2-1-3-11(9)18-13/h6,12H,1-5,8H2,(H,17,18)
InChIKeyGDCVVSHYLSTGSP-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.14
Rot. Bonds6

About 2-[2-(2,2-difluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

2-[2-(2,2-difluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 103081737) has the molecular formula C13H15F2N3O and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID103081737
Molecular FormulaC13H15F2N3O
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-[2-(2,2-difluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESN#Cc1cc2c(nc1NCCOCC(F)F)CCC2
InChIInChI=1S/C13H15F2N3O/c14-12(15)8-19-5-4-17-13-10(7-16)6-9-2-1-3-11(9)18-13/h6,12H,1-5,8H2,(H,17,18)
InChIKeyGDCVVSHYLSTGSP-UHFFFAOYSA-N
XLogP2.14
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 103081737) is 2-[2-(2,2-difluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is N#Cc1cc2c(nc1NCCOCC(F)F)CCC2.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is GDCVVSHYLSTGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O/c14-12(15)8-19-5-4-17-13-10(7-16)6-9-2-1-3-11(9)18-13/h6,12H,1-5,8H2,(H,17,18).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
2-[2-(2,2-difluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 267.28 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 103081737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).