8-[[4-[N-(cyclopropylmethyl)-3-cyclopropyloxy-4-fluoroanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

C31H33FN6O2 — CID 164539824

About 8-[[4-[N-(cyclopropylmethyl)-3-cyclopropyloxy-4-fluoroanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

8-[[4-[N-(cyclopropylmethyl)-3-cyclopropyloxy-4-fluoroanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (PubChem CID 164539824) has the molecular formula C31H33FN6O2 and a molecular weight of 540.64 g/mol. Its IUPAC name is 8-[[4-[N-(cyclopropylmethyl)-3-cyclopropyloxy-4-fluoroanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

Molecular Properties

• Compound Name: 8-[[4-[N-(cyclopropylmethyl)-3-cyclopropyloxy-4-fluoroanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
• PubChem CID: 164539824
• Molecular Formula: C31H33FN6O2
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.26
• IUPAC Name: 8-[[4-[N-(cyclopropylmethyl)-3-cyclopropyloxy-4-fluoroanilino]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(N(CC2CC2)c2ccc(F)c(OC3CC3)c2)CC1
• InChI: InChI=1S/C31H33FN6O2/c1-36(30-25(17-34)31(39)37(2)27-14-5-20(16-33)35-29(27)30)21-6-8-22(9-7-21)38(18-19-3-4-19)23-10-13-26(32)28(15-23)40-24-11-12-24/h5,10,13-15,19,21-22,24H,3-4,6-9,11-12,18H2,1-2H3
• InChIKey: CIKUGPSIWFFWNO-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 98.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 8-[[4-[N-(cyclopropylmethyl)-3-cyclopropyloxy-4-fluoroanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (CID 164539824) is 8-[[4-[N-(cyclopropylmethyl)-3-cyclopropyloxy-4-fluoroanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

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

The canonical SMILES for 8-[[4-[N-(cyclopropylmethyl)-3-cyclopropyloxy-4-fluoroanilino]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(N(CC2CC2)c2ccc(F)c(OC3CC3)c2)CC1.

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

The InChIKey is CIKUGPSIWFFWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O2/c1-36(30-25(17-34)31(39)37(2)27-14-5-20(16-33)35-29(27)30)21-6-8-22(9-7-21)38(18-19-3-4-19)23-10-13-26(32)28(15-23)40-24-11-12-24/h5,10,13-15,19,21-22,24H,3-4,6-9,11-12,18H2,1-2H3.

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

8-[[4-[N-(cyclopropylmethyl)-3-cyclopropyloxy-4-fluoroanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile has a molecular weight of 540.64 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[N-(cyclopropylmethyl)-3-cyclopropyloxy-4-fluoroanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is sourced from PubChem (CID 164539824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).