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

C18H15ClF2N6O — CID 166475008

IUPAC3-chloro-1-(cyanomethylamino)-6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
SMILESN#CCNc1nc(Cl)c(C#N)c2c1CCN(Cc1ccc(OC(F)F)nc1)C2
InChIInChI=1S/C18H15ClF2N6O/c19-16-13(7-23)14-10-27(6-3-12(14)17(26-16)24-5-4-22)9-11-1-2-15(25-8-11)28-18(20)21/h1-2,8,18H,3,5-6,9-10H2,(H,24,26)
InChIKeyKIWQGLSYNFJYNX-UHFFFAOYSA-N
MW404.81 g/mol
LogP3.10
Rot. Bonds6

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

3-chloro-1-(cyanomethylamino)-6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (PubChem CID 166475008) has the molecular formula C18H15ClF2N6O and a molecular weight of 404.81 g/mol. Its IUPAC name is 3-chloro-1-(cyanomethylamino)-6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-1-(cyanomethylamino)-6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
PubChem CID166475008
Molecular FormulaC18H15ClF2N6O
Molecular Weight404.81 g/mol
Exact Mass404.10
IUPAC Name3-chloro-1-(cyanomethylamino)-6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
SMILESN#CCNc1nc(Cl)c(C#N)c2c1CCN(Cc1ccc(OC(F)F)nc1)C2
InChIInChI=1S/C18H15ClF2N6O/c19-16-13(7-23)14-10-27(6-3-12(14)17(26-16)24-5-4-22)9-11-1-2-15(25-8-11)28-18(20)21/h1-2,8,18H,3,5-6,9-10H2,(H,24,26)
InChIKeyKIWQGLSYNFJYNX-UHFFFAOYSA-N
XLogP3.10
TPSA97.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 53.10
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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Related Compounds

3-chloro-1-(cyanomethylamino)-6-[[4-(difluoromethoxy)phenyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
CID 166474866
3-chloro-1-(cyanomethylamino)-6-[[6-[3-(trifluoromethyl)oxetan-3-yl]oxy-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
CID 166474919
3-chloro-1-(cyanomethylamino)-6-[[6-(3-fluorooxetan-3-yl)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
CID 166475046
3-chloro-1-(cyanomethylamino)-7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
CID 166474993
3-chloro-1-(cyanomethylamino)-7-[[6-(2,2-difluoroethoxy)-2-methoxy-3-pyridinyl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
CID 166474815
3-chloro-1-(cyanomethylamino)-6-[1-[6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
CID 166474869
3-chloro-1-(cyanomethylamino)-6-[[2-methoxy-6-(oxetan-3-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
CID 166474811
3-chloro-1-(cyanomethylamino)-6-[[2-methyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
CID 166474870
3-chloro-1-(cyanomethylamino)-7-[[6-(difluoromethoxy)-2-methyl-3-pyridinyl]methyl]-5,5-dimethyl-6,8-dihydro-2,7-naphthyridine-4-carbonitrile
CID 166474838
3-chloro-1-[(1-cyanocyclopropyl)amino]-6-[[5-(2,2-difluoroethoxy)-3-methylpyrazin-2-yl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
CID 166474776
3-chloro-1-(cyanomethylamino)-7-[[6-(2,2-difluoroethoxy)-2-methyl-3-pyridinyl]methyl]-5,5-dimethyl-6,8-dihydro-2,7-naphthyridine-4-carbonitrile
CID 166474773
3-chloro-6-[(2,6-dimethyl-3-pyridinyl)methyl]-4-ethynyl-N-prop-2-ynyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine
CID 166474946

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(cyanomethylamino)-6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?
The IUPAC name of 3-chloro-1-(cyanomethylamino)-6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (CID 166475008) is 3-chloro-1-(cyanomethylamino)-6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.
What is the SMILES notation for 3-chloro-1-(cyanomethylamino)-6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?
The canonical SMILES for 3-chloro-1-(cyanomethylamino)-6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is N#CCNc1nc(Cl)c(C#N)c2c1CCN(Cc1ccc(OC(F)F)nc1)C2.
What is the InChIKey of 3-chloro-1-(cyanomethylamino)-6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?
The InChIKey is KIWQGLSYNFJYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N6O/c19-16-13(7-23)14-10-27(6-3-12(14)17(26-16)24-5-4-22)9-11-1-2-15(25-8-11)28-18(20)21/h1-2,8,18H,3,5-6,9-10H2,(H,24,26).
What are the key properties of 3-chloro-1-(cyanomethylamino)-6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?
3-chloro-1-(cyanomethylamino)-6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile has a molecular weight of 404.81 g/mol, XLogP of 3.10, 6 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-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is sourced from PubChem (CID 166475008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).