bis(2-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-3H-isoindol-1-one);2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one

C82H67F4N13O5S — CID 160544835

About bis(2-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-3H-isoindol-1-one);2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one

bis(2-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-3H-isoindol-1-one);2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one (PubChem CID 160544835) has the molecular formula C82H67F4N13O5S and a molecular weight of 1422.58 g/mol. Its IUPAC name is bis(2-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-3H-isoindol-1-one);2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

• Compound Name: bis(2-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-3H-isoindol-1-one);2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
• PubChem CID: 160544835
• Molecular Formula: C82H67F4N13O5S
• Molecular Weight: 1422.58 g/mol
• Exact Mass: 1421.50
• IUPAC Name: bis(2-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-3H-isoindol-1-one);2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
• SMILES: Cn1cc(-c2ccc(CN3Cc4ccccc4S3(=O)=O)c(F)c2)cn1.Cn1cc(-c2ccc(CN3Cc4cccnc4C3=O)c(F)c2)cn1.Cn1ncc2ccc(-c3ccc(CN4Cc5ccccc5C4=O)c(F)c3)cc21.Cn1ncc2ccc(-c3ccc(CN4Cc5ccccc5C4=O)c(F)c3)cc21
• InChI: InChI=1S/2C23H18FN3O.C18H15FN4O.C18H16FN3O2S/c2*1-26-22-11-16(6-8-17(22)12-25-26)15-7-9-19(21(24)10-15)14-27-13-18-4-2-3-5-20(18)23(27)28;1-22-9-15(8-21-22)12-4-5-13(16(19)7-12)10-23-11-14-3-2-6-20-17(14)18(23)24;1-21-10-16(9-20-21)13-6-7-14(17(19)8-13)11-22-12-15-4-2-3-5-18(15)25(22,23)24/h2*2-12H,13-14H2,1H3;2-9H,10-11H2,1H3;2-10H,11-12H2,1H3
• InChIKey: QXHASIGCUMPVLM-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 182.48 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1422.58
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of bis(2-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-3H-isoindol-1-one);2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one?

The IUPAC name of bis(2-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-3H-isoindol-1-one);2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one (CID 160544835) is bis(2-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-3H-isoindol-1-one);2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one.

What is the SMILES notation for bis(2-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-3H-isoindol-1-one);2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one?

The canonical SMILES for bis(2-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-3H-isoindol-1-one);2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one is Cn1cc(-c2ccc(CN3Cc4ccccc4S3(=O)=O)c(F)c2)cn1.Cn1cc(-c2ccc(CN3Cc4cccnc4C3=O)c(F)c2)cn1.Cn1ncc2ccc(-c3ccc(CN4Cc5ccccc5C4=O)c(F)c3)cc21.Cn1ncc2ccc(-c3ccc(CN4Cc5ccccc5C4=O)c(F)c3)cc21.

What is the InChIKey of bis(2-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-3H-isoindol-1-one);2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one?

The InChIKey is QXHASIGCUMPVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H18FN3O.C18H15FN4O.C18H16FN3O2S/c2*1-26-22-11-16(6-8-17(22)12-25-26)15-7-9-19(21(24)10-15)14-27-13-18-4-2-3-5-20(18)23(27)28;1-22-9-15(8-21-22)12-4-5-13(16(19)7-12)10-23-11-14-3-2-6-20-17(14)18(23)24;1-21-10-16(9-20-21)13-6-7-14(17(19)8-13)11-22-12-15-4-2-3-5-18(15)25(22,23)24/h2*2-12H,13-14H2,1H3;2-9H,10-11H2,1H3;2-10H,11-12H2,1H3.

What are the key properties of bis(2-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-3H-isoindol-1-one);2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one?

bis(2-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-3H-isoindol-1-one);2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one has a molecular weight of 1422.58 g/mol, XLogP of 14.78, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-3H-isoindol-1-one);2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 160544835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).