8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

C31H34F2N6O2 — CID 164539618

About 8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (PubChem CID 164539618) has the molecular formula C31H34F2N6O2 and a molecular weight of 560.65 g/mol. Its IUPAC name is 8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

Molecular Properties

• Compound Name: 8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
• PubChem CID: 164539618
• Molecular Formula: C31H34F2N6O2
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.27
• IUPAC Name: 8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
• SMILES: Cc1ccc(N(CC2CCC2)C2CCC(N(C)c3c(C#N)c(=O)n(C)c4ccc(C#N)nc34)CC2)cc1OC(F)F
• InChI: InChI=1S/C31H34F2N6O2/c1-19-7-9-24(15-27(19)41-31(32)33)39(18-20-5-4-6-20)23-12-10-22(11-13-23)37(2)29-25(17-35)30(40)38(3)26-14-8-21(16-34)36-28(26)29/h7-9,14-15,20,22-23,31H,4-6,10-13,18H2,1-3H3
• InChIKey: UOMYUQSOHFQCON-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 98.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?

The IUPAC name of 8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (CID 164539618) is 8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

What is the SMILES notation for 8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?

The canonical SMILES for 8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is Cc1ccc(N(CC2CCC2)C2CCC(N(C)c3c(C#N)c(=O)n(C)c4ccc(C#N)nc34)CC2)cc1OC(F)F.

What is the InChIKey of 8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?

The InChIKey is UOMYUQSOHFQCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N6O2/c1-19-7-9-24(15-27(19)41-31(32)33)39(18-20-5-4-6-20)23-12-10-22(11-13-23)37(2)29-25(17-35)30(40)38(3)26-14-8-21(16-34)36-28(26)29/h7-9,14-15,20,22-23,31H,4-6,10-13,18H2,1-3H3.

What are the key properties of 8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?

8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile has a molecular weight of 560.65 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is sourced from PubChem (CID 164539618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).