2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one

C30H31FN6O3 — CID 165411702

About 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one

2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one (PubChem CID 165411702) has the molecular formula C30H31FN6O3 and a molecular weight of 542.62 g/mol. Its IUPAC name is 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one
• PubChem CID: 165411702
• Molecular Formula: C30H31FN6O3
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.24
• IUPAC Name: 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one
• SMILES: CCOc1cc(-c2ccc(F)cc2-c2nncn2C)cc(N2Cc3ccc(CNCC4(O)CCC4)cc3C2=O)n1
• InChI: InChI=1S/C30H31FN6O3/c1-3-40-27-13-21(23-8-7-22(31)14-25(23)28-35-33-18-36(28)2)12-26(34-27)37-16-20-6-5-19(11-24(20)29(37)38)15-32-17-30(39)9-4-10-30/h5-8,11-14,18,32,39H,3-4,9-10,15-17H2,1-2H3
• InChIKey: TWKBPXSRVNZZQQ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 105.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one?

The IUPAC name of 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one (CID 165411702) is 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one.

What is the SMILES notation for 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one?

The canonical SMILES for 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one is CCOc1cc(-c2ccc(F)cc2-c2nncn2C)cc(N2Cc3ccc(CNCC4(O)CCC4)cc3C2=O)n1.

What is the InChIKey of 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one?

The InChIKey is TWKBPXSRVNZZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O3/c1-3-40-27-13-21(23-8-7-22(31)14-25(23)28-35-33-18-36(28)2)12-26(34-27)37-16-20-6-5-19(11-24(20)29(37)38)15-32-17-30(39)9-4-10-30/h5-8,11-14,18,32,39H,3-4,9-10,15-17H2,1-2H3.

What are the key properties of 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one?

2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one has a molecular weight of 542.62 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 165411702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).