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

C31H30F4N6O3 — CID 165411310

About 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-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]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165411310) has the molecular formula C31H30F4N6O3 and a molecular weight of 610.61 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]-4-(trifluoromethyl)-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]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 165411310
• Molecular Formula: C31H30F4N6O3
• Molecular Weight: 610.61 g/mol
• Exact Mass: 610.23
• 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]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CCOc1cc(-c2ccc(F)cc2-c2nncn2C)cc(N2Cc3c(cc(CNCC4(O)CCC4)cc3C(F)(F)F)C2=O)n1
• InChI: InChI=1S/C31H30F4N6O3/c1-3-44-27-12-19(21-6-5-20(32)13-22(21)28-39-37-17-40(28)2)11-26(38-27)41-15-24-23(29(41)42)9-18(10-25(24)31(33,34)35)14-36-16-30(43)7-4-8-30/h5-6,9-13,17,36,43H,3-4,7-8,14-16H2,1-2H3
• InChIKey: SYHASXLYKUJTLB-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 105.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.61
LogP ≤ 5	5.27
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]-4-(trifluoromethyl)-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]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165411310) is 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-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]-4-(trifluoromethyl)-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]-4-(trifluoromethyl)-3H-isoindol-1-one is CCOc1cc(-c2ccc(F)cc2-c2nncn2C)cc(N2Cc3c(cc(CNCC4(O)CCC4)cc3C(F)(F)F)C2=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]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is SYHASXLYKUJTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N6O3/c1-3-44-27-12-19(21-6-5-20(32)13-22(21)28-39-37-17-40(28)2)11-26(38-27)41-15-24-23(29(41)42)9-18(10-25(24)31(33,34)35)14-36-16-30(43)7-4-8-30/h5-6,9-13,17,36,43H,3-4,7-8,14-16H2,1-2H3.

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]-4-(trifluoromethyl)-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]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 610.61 g/mol, XLogP of 5.27, 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]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165411310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).