4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-(trifluoromethylsulfonyl)aniline

C78H57ClF15N9O13S3 — CID 158048650

About 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-(trifluoromethylsulfonyl)aniline

4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-(trifluoromethylsulfonyl)aniline (PubChem CID 158048650) has the molecular formula C78H57ClF15N9O13S3 and a molecular weight of 1744.99 g/mol. Its IUPAC name is 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

• Compound Name: 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-(trifluoromethylsulfonyl)aniline
• PubChem CID: 158048650
• Molecular Formula: C78H57ClF15N9O13S3
• Molecular Weight: 1744.99 g/mol
• Exact Mass: 1743.27
• IUPAC Name: 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-(trifluoromethylsulfonyl)aniline
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(S(=O)(=O)C(F)(F)F)cc4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.Nc1ccc(S(=O)(=O)C(F)(F)F)cc1.O=C1NCc2nc(-c3c(F)cccc3F)cc(Cc3ccc(S(=O)(=O)C(F)(F)F)cc3)c21
• InChI: InChI=1S/C29H22F5N3O5S.C21H16ClF2N3O3.C21H13F5N2O3S.C7H6F3NO2S/c1-41-18-9-8-17(24(13-18)42-2)14-37-15-23-26(28(37)38)22(35-27(36-23)25-20(30)4-3-5-21(25)31)12-16-6-10-19(11-7-16)43(39,40)29(32,33)34;1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;22-14-2-1-3-15(23)19(14)16-9-12(18-17(28-16)10-27-20(18)29)8-11-4-6-13(7-5-11)32(30,31)21(24,25)26;8-7(9,10)14(12,13)6-3-1-5(11)2-4-6/h3-11,13H,12,14-15H2,1-2H3;3-8H,9-10H2,1-2H3;1-7,9H,8,10H2,(H,27,29);1-4H,11H2
• InChIKey: FJFFFWNJBBXOMM-UHFFFAOYSA-N
• XLogP: 15.44
• TPSA: 299.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1744.99
LogP ≤ 5	15.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-(trifluoromethylsulfonyl)aniline?

The IUPAC name of 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-(trifluoromethylsulfonyl)aniline (CID 158048650) is 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-(trifluoromethylsulfonyl)aniline.

What is the SMILES notation for 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-(trifluoromethylsulfonyl)aniline?

The canonical SMILES for 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-(trifluoromethylsulfonyl)aniline is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(S(=O)(=O)C(F)(F)F)cc4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.Nc1ccc(S(=O)(=O)C(F)(F)F)cc1.O=C1NCc2nc(-c3c(F)cccc3F)cc(Cc3ccc(S(=O)(=O)C(F)(F)F)cc3)c21.

What is the InChIKey of 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-(trifluoromethylsulfonyl)aniline?

The InChIKey is FJFFFWNJBBXOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F5N3O5S.C21H16ClF2N3O3.C21H13F5N2O3S.C7H6F3NO2S/c1-41-18-9-8-17(24(13-18)42-2)14-37-15-23-26(28(37)38)22(35-27(36-23)25-20(30)4-3-5-21(25)31)12-16-6-10-19(11-7-16)43(39,40)29(32,33)34;1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;22-14-2-1-3-15(23)19(14)16-9-12(18-17(28-16)10-27-20(18)29)8-11-4-6-13(7-5-11)32(30,31)21(24,25)26;8-7(9,10)14(12,13)6-3-1-5(11)2-4-6/h3-11,13H,12,14-15H2,1-2H3;3-8H,9-10H2,1-2H3;1-7,9H,8,10H2,(H,27,29);1-4H,11H2.

What are the key properties of 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-(trifluoromethylsulfonyl)aniline?

4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-(trifluoromethylsulfonyl)aniline has a molecular weight of 1744.99 g/mol, XLogP of 15.44, 18 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 158048650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).