3-chloro-1-(cyanomethylamino)-6-[1-[6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile

C20H19ClF2N6O — CID 166474869

IUPAC3-chloro-1-(cyanomethylamino)-6-[1-[6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
SMILESCC(c1ccc(OCC(F)F)nc1)N1CCc2c(NCC#N)nc(Cl)c(C#N)c2C1
InChIInChI=1S/C20H19ClF2N6O/c1-12(13-2-3-18(27-9-13)30-11-17(22)23)29-7-4-14-16(10-29)15(8-25)19(21)28-20(14)26-6-5-24/h2-3,9,12,17H,4,6-7,10-11H2,1H3,(H,26,28)
InChIKeyYIFPIANRPQYFEG-UHFFFAOYSA-N
MW432.86 g/mol
LogP3.70
Rot. Bonds7

About 3-chloro-1-(cyanomethylamino)-6-[1-[6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile

3-chloro-1-(cyanomethylamino)-6-[1-[6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (PubChem CID 166474869) has the molecular formula C20H19ClF2N6O and a molecular weight of 432.86 g/mol. Its IUPAC name is 3-chloro-1-(cyanomethylamino)-6-[1-[6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-1-(cyanomethylamino)-6-[1-[6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
PubChem CID166474869
Molecular FormulaC20H19ClF2N6O
Molecular Weight432.86 g/mol
Exact Mass432.13
IUPAC Name3-chloro-1-(cyanomethylamino)-6-[1-[6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
SMILESCC(c1ccc(OCC(F)F)nc1)N1CCc2c(NCC#N)nc(Cl)c(C#N)c2C1
InChIInChI=1S/C20H19ClF2N6O/c1-12(13-2-3-18(27-9-13)30-11-17(22)23)29-7-4-14-16(10-29)15(8-25)19(21)28-20(14)26-6-5-24/h2-3,9,12,17H,4,6-7,10-11H2,1H3,(H,26,28)
InChIKeyYIFPIANRPQYFEG-UHFFFAOYSA-N
XLogP3.70
TPSA97.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(cyanomethylamino)-6-[1-[6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?
The IUPAC name of 3-chloro-1-(cyanomethylamino)-6-[1-[6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (CID 166474869) is 3-chloro-1-(cyanomethylamino)-6-[1-[6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.
What is the SMILES notation for 3-chloro-1-(cyanomethylamino)-6-[1-[6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?
The canonical SMILES for 3-chloro-1-(cyanomethylamino)-6-[1-[6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is CC(c1ccc(OCC(F)F)nc1)N1CCc2c(NCC#N)nc(Cl)c(C#N)c2C1.
What is the InChIKey of 3-chloro-1-(cyanomethylamino)-6-[1-[6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?
The InChIKey is YIFPIANRPQYFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N6O/c1-12(13-2-3-18(27-9-13)30-11-17(22)23)29-7-4-14-16(10-29)15(8-25)19(21)28-20(14)26-6-5-24/h2-3,9,12,17H,4,6-7,10-11H2,1H3,(H,26,28).
What are the key properties of 3-chloro-1-(cyanomethylamino)-6-[1-[6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?
3-chloro-1-(cyanomethylamino)-6-[1-[6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile has a molecular weight of 432.86 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(cyanomethylamino)-6-[1-[6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is sourced from PubChem (CID 166474869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).