6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C30H27F3N6O2 — CID 139350825

About 6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350825) has the molecular formula C30H27F3N6O2 and a molecular weight of 560.58 g/mol. Its IUPAC name is 6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 139350825
• Molecular Formula: C30H27F3N6O2
• Molecular Weight: 560.58 g/mol
• Exact Mass: 560.21
• IUPAC Name: 6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5Cc6cccnc6C5)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C30H27F3N6O2/c1-37-18-35-36-27(37)11-29(16-41-17-29)21-5-2-6-22(10-21)39-14-24-23(28(39)40)8-19(9-25(24)30(31,32)33)12-38-13-20-4-3-7-34-26(20)15-38/h2-10,18H,11-17H2,1H3
• InChIKey: UIQMAURZRNCHAL-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.58
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350825) is 6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5Cc6cccnc6C5)cc4C(F)(F)F)C3=O)c2)COC1.

What is the InChIKey of 6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is UIQMAURZRNCHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O2/c1-37-18-35-36-27(37)11-29(16-41-17-29)21-5-2-6-22(10-21)39-14-24-23(28(39)40)8-19(9-25(24)30(31,32)33)12-38-13-20-4-3-7-34-26(20)15-38/h2-10,18H,11-17H2,1H3.

What are the key properties of 6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 560.58 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).