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

C20H19ClF2N6O2 — CID 166474815

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

3-chloro-1-(cyanomethylamino)-7-[[6-(2,2-difluoroethoxy)-2-methoxy-3-pyridinyl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile (PubChem CID 166474815) has the molecular formula C20H19ClF2N6O2 and a molecular weight of 448.86 g/mol. Its IUPAC name is 3-chloro-1-(cyanomethylamino)-7-[[6-(2,2-difluoroethoxy)-2-methoxy-3-pyridinyl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 3-chloro-1-(cyanomethylamino)-7-[[6-(2,2-difluoroethoxy)-2-methoxy-3-pyridinyl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
• PubChem CID: 166474815
• Molecular Formula: C20H19ClF2N6O2
• Molecular Weight: 448.86 g/mol
• Exact Mass: 448.12
• IUPAC Name: 3-chloro-1-(cyanomethylamino)-7-[[6-(2,2-difluoroethoxy)-2-methoxy-3-pyridinyl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
• SMILES: COc1nc(OCC(F)F)ccc1CN1CCc2c(C#N)c(Cl)nc(NCC#N)c2C1
• InChI: InChI=1S/C20H19ClF2N6O2/c1-30-20-12(2-3-17(27-20)31-11-16(22)23)9-29-7-4-13-14(8-25)18(21)28-19(15(13)10-29)26-6-5-24/h2-3,16H,4,6-7,9-11H2,1H3,(H,26,28)
• InChIKey: FRKIHAPRBXDKAM-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 107.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.86
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(cyanomethylamino)-7-[[6-(2,2-difluoroethoxy)-2-methoxy-3-pyridinyl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?

The IUPAC name of 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) is 3-chloro-1-(cyanomethylamino)-7-[[6-(2,2-difluoroethoxy)-2-methoxy-3-pyridinyl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile.

What is the SMILES notation for 3-chloro-1-(cyanomethylamino)-7-[[6-(2,2-difluoroethoxy)-2-methoxy-3-pyridinyl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?

The canonical SMILES for 3-chloro-1-(cyanomethylamino)-7-[[6-(2,2-difluoroethoxy)-2-methoxy-3-pyridinyl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile is COc1nc(OCC(F)F)ccc1CN1CCc2c(C#N)c(Cl)nc(NCC#N)c2C1.

What is the InChIKey of 3-chloro-1-(cyanomethylamino)-7-[[6-(2,2-difluoroethoxy)-2-methoxy-3-pyridinyl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?

The InChIKey is FRKIHAPRBXDKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N6O2/c1-30-20-12(2-3-17(27-20)31-11-16(22)23)9-29-7-4-13-14(8-25)18(21)28-19(15(13)10-29)26-6-5-24/h2-3,16H,4,6-7,9-11H2,1H3,(H,26,28).

What are the key properties of 3-chloro-1-(cyanomethylamino)-7-[[6-(2,2-difluoroethoxy)-2-methoxy-3-pyridinyl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?

3-chloro-1-(cyanomethylamino)-7-[[6-(2,2-difluoroethoxy)-2-methoxy-3-pyridinyl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile has a molecular weight of 448.86 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-1-(cyanomethylamino)-7-[[6-(2,2-difluoroethoxy)-2-methoxy-3-pyridinyl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile is sourced from PubChem (CID 166474815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).