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

C64H53F3N10O4S — CID 159145362

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

2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3H-isoindol-1-one;2-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 159145362) has the molecular formula C64H53F3N10O4S and a molecular weight of 1115.25 g/mol. Its IUPAC name is 2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3H-isoindol-1-one;2-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3H-isoindol-1-one;2-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 159145362
• Molecular Formula: C64H53F3N10O4S
• Molecular Weight: 1115.25 g/mol
• Exact Mass: 1114.39
• IUPAC Name: 2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3H-isoindol-1-one;2-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: Cc1nn(C)cc1-c1ccc(CN2Cc3ccccc3C2=O)c(F)c1.Cn1cc2cc(-c3ccc(CN4Cc5ccccc5S4(=O)=O)c(F)c3)ccc2n1.Cn1ncc2ccc(-c3ccc(CN4Cc5ncccc5C4=O)c(F)c3)cc21
• InChI: InChI=1S/C22H17FN4O.C22H18FN3O2S.C20H18FN3O/c1-26-21-10-15(4-6-16(21)11-25-26)14-5-7-17(19(23)9-14)12-27-13-20-18(22(27)28)3-2-8-24-20;1-25-12-19-10-15(8-9-21(19)24-25)16-6-7-17(20(23)11-16)13-26-14-18-4-2-3-5-22(18)29(26,27)28;1-13-18(12-23(2)22-13)14-7-8-16(19(21)9-14)11-24-10-15-5-3-4-6-17(15)20(24)25/h2-11H,12-13H2,1H3;2-12H,13-14H2,1H3;3-9,12H,10-11H2,1-2H3
• InChIKey: KIPRFFCTJAWCFC-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 144.35 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.25
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3H-isoindol-1-one;2-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 159145362) is 2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3H-isoindol-1-one;2-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

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

The canonical SMILES for 2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3H-isoindol-1-one;2-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1nn(C)cc1-c1ccc(CN2Cc3ccccc3C2=O)c(F)c1.Cn1cc2cc(-c3ccc(CN4Cc5ccccc5S4(=O)=O)c(F)c3)ccc2n1.Cn1ncc2ccc(-c3ccc(CN4Cc5ncccc5C4=O)c(F)c3)cc21.

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

The InChIKey is KIPRFFCTJAWCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O.C22H18FN3O2S.C20H18FN3O/c1-26-21-10-15(4-6-16(21)11-25-26)14-5-7-17(19(23)9-14)12-27-13-20-18(22(27)28)3-2-8-24-20;1-25-12-19-10-15(8-9-21(19)24-25)16-6-7-17(20(23)11-16)13-26-14-18-4-2-3-5-22(18)29(26,27)28;1-13-18(12-23(2)22-13)14-7-8-16(19(21)9-14)11-24-10-15-5-3-4-6-17(15)20(24)25/h2-11H,12-13H2,1H3;2-12H,13-14H2,1H3;3-9,12H,10-11H2,1-2H3.

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

2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3H-isoindol-1-one;2-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 1115.25 g/mol, XLogP of 11.70, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3H-isoindol-1-one;2-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 159145362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).