6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-ethoxy-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C30H33F5N6O3 — CID 155190806

About 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-ethoxy-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-ethoxy-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 155190806) has the molecular formula C30H33F5N6O3 and a molecular weight of 620.62 g/mol. Its IUPAC name is 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-ethoxy-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-ethoxy-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 155190806
• Molecular Formula: C30H33F5N6O3
• Molecular Weight: 620.62 g/mol
• Exact Mass: 620.25
• IUPAC Name: 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-ethoxy-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CCOc1cc(C2(Cc3nncn3C)COC2)cc(N2Cc3c(cc(CN4CCC(F)(F)[C@H](C)C4)cc3C(F)(F)F)C2=O)n1
• InChI: InChI=1S/C30H33F5N6O3/c1-4-44-26-10-20(28(15-43-16-28)11-25-38-36-17-39(25)3)9-24(37-26)41-14-22-21(27(41)42)7-19(8-23(22)30(33,34)35)13-40-6-5-29(31,32)18(2)12-40/h7-10,17-18H,4-6,11-16H2,1-3H3/t18-/m1/s1
• InChIKey: WIBSWIYCGWVBDZ-GOSISDBHSA-N
• XLogP: 4.78
• TPSA: 85.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.62
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-ethoxy-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-ethoxy-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 155190806) is 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-ethoxy-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-ethoxy-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-ethoxy-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CCOc1cc(C2(Cc3nncn3C)COC2)cc(N2Cc3c(cc(CN4CCC(F)(F)[C@H](C)C4)cc3C(F)(F)F)C2=O)n1.

What is the InChIKey of 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-ethoxy-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is WIBSWIYCGWVBDZ-GOSISDBHSA-N. The full InChI is InChI=1S/C30H33F5N6O3/c1-4-44-26-10-20(28(15-43-16-28)11-25-38-36-17-39(25)3)9-24(37-26)41-14-22-21(27(41)42)7-19(8-23(22)30(33,34)35)13-40-6-5-29(31,32)18(2)12-40/h7-10,17-18H,4-6,11-16H2,1-3H3/t18-/m1/s1.

What are the key properties of 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-ethoxy-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-ethoxy-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 620.62 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[6-ethoxy-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 155190806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).