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

C21H20ClF2N7O — CID 166474776

About 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

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 (PubChem CID 166474776) has the molecular formula C21H20ClF2N7O and a molecular weight of 459.89 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 166474776
• Molecular Formula: C21H20ClF2N7O
• Molecular Weight: 459.89 g/mol
• Exact Mass: 459.14
• IUPAC Name: 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
• SMILES: Cc1nc(OCC(F)F)cnc1CN1CCc2c(NC3(C#N)CC3)nc(Cl)c(C#N)c2C1
• InChI: InChI=1S/C21H20ClF2N7O/c1-12-16(27-7-18(28-12)32-10-17(23)24)9-31-5-2-13-15(8-31)14(6-25)19(22)29-20(13)30-21(11-26)3-4-21/h7,17H,2-5,8-10H2,1H3,(H,29,30)
• InChIKey: JOZHDMWMVGVCIR-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 110.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.89
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1nc(OCC(F)F)cnc1CN1CCc2c(NC3(C#N)CC3)nc(Cl)c(C#N)c2C1.

What is the InChIKey of 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?

The InChIKey is JOZHDMWMVGVCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N7O/c1-12-16(27-7-18(28-12)32-10-17(23)24)9-31-5-2-13-15(8-31)14(6-25)19(22)29-20(13)30-21(11-26)3-4-21/h7,17H,2-5,8-10H2,1H3,(H,29,30).

What are the key properties of 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?

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 has a molecular weight of 459.89 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 166474776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).