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

C20H18ClF2N5O — CID 166474993

IUPAC3-chloro-1-(cyanomethylamino)-7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
SMILESN#CCNc1nc(Cl)c(C#N)c2c1CN(Cc1ccc(OCC(F)F)cc1)CC2
InChIInChI=1S/C20H18ClF2N5O/c21-19-16(9-25)15-5-8-28(11-17(15)20(27-19)26-7-6-24)10-13-1-3-14(4-2-13)29-12-18(22)23/h1-4,18H,5,7-8,10-12H2,(H,26,27)
InChIKeyCJURVYSGQYRZBJ-UHFFFAOYSA-N
MW417.85 g/mol
LogP3.74
Rot. Bonds7

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

3-chloro-1-(cyanomethylamino)-7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile (PubChem CID 166474993) has the molecular formula C20H18ClF2N5O and a molecular weight of 417.85 g/mol. Its IUPAC name is 3-chloro-1-(cyanomethylamino)-7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-1-(cyanomethylamino)-7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
PubChem CID166474993
Molecular FormulaC20H18ClF2N5O
Molecular Weight417.85 g/mol
Exact Mass417.12
IUPAC Name3-chloro-1-(cyanomethylamino)-7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
SMILESN#CCNc1nc(Cl)c(C#N)c2c1CN(Cc1ccc(OCC(F)F)cc1)CC2
InChIInChI=1S/C20H18ClF2N5O/c21-19-16(9-25)15-5-8-28(11-17(15)20(27-19)26-7-6-24)10-13-1-3-14(4-2-13)29-12-18(22)23/h1-4,18H,5,7-8,10-12H2,(H,26,27)
InChIKeyCJURVYSGQYRZBJ-UHFFFAOYSA-N
XLogP3.74
TPSA84.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-chloro-1-(cyanomethylamino)-7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-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-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
CID 166475008
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)-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-[[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)-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-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)-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
1-(benzylamino)-3-chloro-7-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
CID 823255
7-benzyl-3-(diethylamino)-1-(2-methoxyethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
CID 4886736

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(cyanomethylamino)-7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
The IUPAC name of 3-chloro-1-(cyanomethylamino)-7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile (CID 166474993) is 3-chloro-1-(cyanomethylamino)-7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile.
What is the SMILES notation for 3-chloro-1-(cyanomethylamino)-7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
The canonical SMILES for 3-chloro-1-(cyanomethylamino)-7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile is N#CCNc1nc(Cl)c(C#N)c2c1CN(Cc1ccc(OCC(F)F)cc1)CC2.
What is the InChIKey of 3-chloro-1-(cyanomethylamino)-7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
The InChIKey is CJURVYSGQYRZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N5O/c21-19-16(9-25)15-5-8-28(11-17(15)20(27-19)26-7-6-24)10-13-1-3-14(4-2-13)29-12-18(22)23/h1-4,18H,5,7-8,10-12H2,(H,26,27).
What are the key properties of 3-chloro-1-(cyanomethylamino)-7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
3-chloro-1-(cyanomethylamino)-7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile has a molecular weight of 417.85 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(cyanomethylamino)-7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile is sourced from PubChem (CID 166474993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).