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

C21H18ClF3N6O2 — CID 166474919

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

3-chloro-1-(cyanomethylamino)-6-[[6-[3-(trifluoromethyl)oxetan-3-yl]oxy-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (PubChem CID 166474919) has the molecular formula C21H18ClF3N6O2 and a molecular weight of 478.86 g/mol. Its IUPAC name is 3-chloro-1-(cyanomethylamino)-6-[[6-[3-(trifluoromethyl)oxetan-3-yl]oxy-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 3-chloro-1-(cyanomethylamino)-6-[[6-[3-(trifluoromethyl)oxetan-3-yl]oxy-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
• PubChem CID: 166474919
• Molecular Formula: C21H18ClF3N6O2
• Molecular Weight: 478.86 g/mol
• Exact Mass: 478.11
• IUPAC Name: 3-chloro-1-(cyanomethylamino)-6-[[6-[3-(trifluoromethyl)oxetan-3-yl]oxy-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
• SMILES: N#CCNc1nc(Cl)c(C#N)c2c1CCN(Cc1ccc(OC3(C(F)(F)F)COC3)nc1)C2
• InChI: InChI=1S/C21H18ClF3N6O2/c22-18-15(7-27)16-10-31(6-3-14(16)19(30-18)28-5-4-26)9-13-1-2-17(29-8-13)33-20(11-32-12-20)21(23,24)25/h1-2,8H,3,5-6,9-12H2,(H,28,30)
• InChIKey: KHFRKOSHZGJJNX-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 107.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.86
LogP ≤ 5	3.21
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)-6-[[6-[3-(trifluoromethyl)oxetan-3-yl]oxy-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?

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

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

The canonical SMILES for 3-chloro-1-(cyanomethylamino)-6-[[6-[3-(trifluoromethyl)oxetan-3-yl]oxy-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is N#CCNc1nc(Cl)c(C#N)c2c1CCN(Cc1ccc(OC3(C(F)(F)F)COC3)nc1)C2.

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

The InChIKey is KHFRKOSHZGJJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N6O2/c22-18-15(7-27)16-10-31(6-3-14(16)19(30-18)28-5-4-26)9-13-1-2-17(29-8-13)33-20(11-32-12-20)21(23,24)25/h1-2,8H,3,5-6,9-12H2,(H,28,30).

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

3-chloro-1-(cyanomethylamino)-6-[[6-[3-(trifluoromethyl)oxetan-3-yl]oxy-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile has a molecular weight of 478.86 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-1-(cyanomethylamino)-6-[[6-[3-(trifluoromethyl)oxetan-3-yl]oxy-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is sourced from PubChem (CID 166474919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).