8-[[4-[(Z)-C-(5-fluoro-1-methylpyrazol-3-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

C27H31FN8O2 — CID 168962548

About 8-[[4-[(Z)-C-(5-fluoro-1-methylpyrazol-3-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

8-[[4-[(Z)-C-(5-fluoro-1-methylpyrazol-3-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (PubChem CID 168962548) has the molecular formula C27H31FN8O2 and a molecular weight of 518.60 g/mol. Its IUPAC name is 8-[[4-[(Z)-C-(5-fluoro-1-methylpyrazol-3-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

Molecular Properties

• Compound Name: 8-[[4-[(Z)-C-(5-fluoro-1-methylpyrazol-3-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
• PubChem CID: 168962548
• Molecular Formula: C27H31FN8O2
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.26
• IUPAC Name: 8-[[4-[(Z)-C-(5-fluoro-1-methylpyrazol-3-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
• SMILES: CN(c1c(C#N)c(=O)n(C)c2ccc(C#N)nc12)C1CCC(/C(=N/OC(C)(C)C)c2cc(F)n(C)n2)CC1
• InChI: InChI=1S/C27H31FN8O2/c1-27(2,3)38-33-23(20-13-22(28)36(6)32-20)16-7-10-18(11-8-16)34(4)25-19(15-30)26(37)35(5)21-12-9-17(14-29)31-24(21)25/h9,12-13,16,18H,7-8,10-11H2,1-6H3/b33-23-
• InChIKey: MJNAMTFVNFJRAT-SNCSUOKWSA-N
• XLogP: 3.76
• TPSA: 125.12 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[(Z)-C-(5-fluoro-1-methylpyrazol-3-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?

The IUPAC name of 8-[[4-[(Z)-C-(5-fluoro-1-methylpyrazol-3-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (CID 168962548) is 8-[[4-[(Z)-C-(5-fluoro-1-methylpyrazol-3-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

What is the SMILES notation for 8-[[4-[(Z)-C-(5-fluoro-1-methylpyrazol-3-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?

The canonical SMILES for 8-[[4-[(Z)-C-(5-fluoro-1-methylpyrazol-3-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is CN(c1c(C#N)c(=O)n(C)c2ccc(C#N)nc12)C1CCC(/C(=N/OC(C)(C)C)c2cc(F)n(C)n2)CC1.

What is the InChIKey of 8-[[4-[(Z)-C-(5-fluoro-1-methylpyrazol-3-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?

The InChIKey is MJNAMTFVNFJRAT-SNCSUOKWSA-N. The full InChI is InChI=1S/C27H31FN8O2/c1-27(2,3)38-33-23(20-13-22(28)36(6)32-20)16-7-10-18(11-8-16)34(4)25-19(15-30)26(37)35(5)21-12-9-17(14-29)31-24(21)25/h9,12-13,16,18H,7-8,10-11H2,1-6H3/b33-23-.

What are the key properties of 8-[[4-[(Z)-C-(5-fluoro-1-methylpyrazol-3-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?

8-[[4-[(Z)-C-(5-fluoro-1-methylpyrazol-3-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile has a molecular weight of 518.60 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[(Z)-C-(5-fluoro-1-methylpyrazol-3-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is sourced from PubChem (CID 168962548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).