6-[[2-fluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(1-methyl-2,3-dihydroindol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide

C101H84F3N17O9S2 — CID 158598049

IUPAC6-[[2-fluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(1-methyl-2,3-dihydroindol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide
SMILESCN1CCc2cc(-c3ccc(CN4Cc5ncccc5C4=O)c(F)c3)ccc21.Cc1coc(-c2ccc(CN3Cc4ccccc4S3(=O)=O)cc2)n1.Cc1nc(-c2ccc(CN3Cc4ccccc4S3(=O)=O)cc2)no1.Cn1cc2cc(-c3ccc(CN4Cc5ncncc5C4=O)c(F)c3)ccc2n1.Cn1cnc2ccc(-c3ccc(CN4Cc5ncccc5C4=O)c(F)c3)cc21
InChIInChI=1S/C23H20FN3O.C22H17FN4O.C21H16FN5O.C18H16N2O3S.C17H15N3O3S/c1-26-10-8-17-11-15(6-7-22(17)26)16-4-5-18(20(24)12-16)13-27-14-21-19(23(27)28)3-2-9-25-21;1-26-13-25-19-7-6-15(10-21(19)26)14-4-5-16(18(23)9-14)11-27-12-20-17(22(27)28)3-2-8-24-20;1-26-9-16-6-13(4-5-19(16)25-26)14-2-3-15(18(22)7-14)10-27-11-20-17(21(27)28)8-23-12-24-20;1-13-12-23-18(19-13)15-8-6-14(7-9-15)10-20-11-16-4-2-3-5-17(16)24(20,21)22;1-12-18-17(19-23-12)14-8-6-13(7-9-14)10-20-11-15-4-2-3-5-16(15)24(20,21)22/h2-7,9,11-12H,8,10,13-14H2,1H3;2-10,13H,11-12H2,1H3;2-9,12H,10-11H2,1H3;2-9,12H,10-11H2,1H3;2-9H,10-11H2,1H3
InChIKeyHVGXQGKVICLSOO-UHFFFAOYSA-N
MW1801.02 g/mol
LogP17.40
Rot. Bonds15

About 6-[[2-fluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(1-methyl-2,3-dihydroindol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide

6-[[2-fluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(1-methyl-2,3-dihydroindol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide (PubChem CID 158598049) has the molecular formula C101H84F3N17O9S2 and a molecular weight of 1801.02 g/mol. Its IUPAC name is 6-[[2-fluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(1-methyl-2,3-dihydroindol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name6-[[2-fluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(1-methyl-2,3-dihydroindol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide
PubChem CID158598049
Molecular FormulaC101H84F3N17O9S2
Molecular Weight1801.02 g/mol
Exact Mass1799.60
IUPAC Name6-[[2-fluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(1-methyl-2,3-dihydroindol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide
SMILESCN1CCc2cc(-c3ccc(CN4Cc5ncccc5C4=O)c(F)c3)ccc21.Cc1coc(-c2ccc(CN3Cc4ccccc4S3(=O)=O)cc2)n1.Cc1nc(-c2ccc(CN3Cc4ccccc4S3(=O)=O)cc2)no1.Cn1cc2cc(-c3ccc(CN4Cc5ncncc5C4=O)c(F)c3)ccc2n1.Cn1cnc2ccc(-c3ccc(CN4Cc5ncccc5C4=O)c(F)c3)cc21
InChIInChI=1S/C23H20FN3O.C22H17FN4O.C21H16FN5O.C18H16N2O3S.C17H15N3O3S/c1-26-10-8-17-11-15(6-7-22(17)26)16-4-5-18(20(24)12-16)13-27-14-21-19(23(27)28)3-2-9-25-21;1-26-13-25-19-7-6-15(10-21(19)26)14-4-5-16(18(23)9-14)11-27-12-20-17(22(27)28)3-2-8-24-20;1-26-9-16-6-13(4-5-19(16)25-26)14-2-3-15(18(22)7-14)10-27-11-20-17(21(27)28)8-23-12-24-20;1-13-12-23-18(19-13)15-8-6-14(7-9-15)10-20-11-16-4-2-3-5-17(16)24(20,21)22;1-12-18-17(19-23-12)14-8-6-13(7-9-14)10-20-11-15-4-2-3-5-16(15)24(20,21)22/h2-7,9,11-12H,8,10,13-14H2,1H3;2-10,13H,11-12H2,1H3;2-9,12H,10-11H2,1H3;2-9,12H,10-11H2,1H3;2-9H,10-11H2,1H3
InChIKeyHVGXQGKVICLSOO-UHFFFAOYSA-N
XLogP17.40
TPSA291.08 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001801.02
LogP ≤ 517.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze 6-[[2-fluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(1-methyl-2,3-dihydroindol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide with MolForge

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Related Compounds

6-[[2-fluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(1-methyl-2,3-dihydroindol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[[4-(1,2-thiazol-5-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide
CID 157646093
2-[(4-benzylphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[2-fluoro-4-(1-methylindol-5-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-[[4-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[(4-pyrrol-1-ylphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide
CID 158226378
2-[(4-benzylphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[2-fluoro-4-(1-methylindol-5-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[4-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide
CID 160604569
2-[(4-benzylphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[[4-(2-ethylpyrimidin-5-yl)-2-fluorophenyl]methyl]-3H-isoindol-1-one;6-[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;6-[[4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[4-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide
CID 161378980
6-[[2-fluoro-4-(1-methyl-2,3-dihydroindol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[[4-(2-phenyl-3H-pyrrol-5-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide
CID 162230381

Frequently Asked Questions

What is the IUPAC name of 6-[[2-fluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(1-methyl-2,3-dihydroindol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 6-[[2-fluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(1-methyl-2,3-dihydroindol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide (CID 158598049) is 6-[[2-fluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(1-methyl-2,3-dihydroindol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 6-[[2-fluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(1-methyl-2,3-dihydroindol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 6-[[2-fluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(1-methyl-2,3-dihydroindol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide is CN1CCc2cc(-c3ccc(CN4Cc5ncccc5C4=O)c(F)c3)ccc21.Cc1coc(-c2ccc(CN3Cc4ccccc4S3(=O)=O)cc2)n1.Cc1nc(-c2ccc(CN3Cc4ccccc4S3(=O)=O)cc2)no1.Cn1cc2cc(-c3ccc(CN4Cc5ncncc5C4=O)c(F)c3)ccc2n1.Cn1cnc2ccc(-c3ccc(CN4Cc5ncccc5C4=O)c(F)c3)cc21.
What is the InChIKey of 6-[[2-fluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(1-methyl-2,3-dihydroindol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide?
The InChIKey is HVGXQGKVICLSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O.C22H17FN4O.C21H16FN5O.C18H16N2O3S.C17H15N3O3S/c1-26-10-8-17-11-15(6-7-22(17)26)16-4-5-18(20(24)12-16)13-27-14-21-19(23(27)28)3-2-9-25-21;1-26-13-25-19-7-6-15(10-21(19)26)14-4-5-16(18(23)9-14)11-27-12-20-17(22(27)28)3-2-8-24-20;1-26-9-16-6-13(4-5-19(16)25-26)14-2-3-15(18(22)7-14)10-27-11-20-17(21(27)28)8-23-12-24-20;1-13-12-23-18(19-13)15-8-6-14(7-9-15)10-20-11-16-4-2-3-5-17(16)24(20,21)22;1-12-18-17(19-23-12)14-8-6-13(7-9-14)10-20-11-15-4-2-3-5-16(15)24(20,21)22/h2-7,9,11-12H,8,10,13-14H2,1H3;2-10,13H,11-12H2,1H3;2-9,12H,10-11H2,1H3;2-9,12H,10-11H2,1H3;2-9H,10-11H2,1H3.
What are the key properties of 6-[[2-fluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(1-methyl-2,3-dihydroindol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide?
6-[[2-fluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(1-methyl-2,3-dihydroindol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide has a molecular weight of 1801.02 g/mol, XLogP of 17.40, 15 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-fluoro-4-(3-methylbenzimidazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(1-methyl-2,3-dihydroindol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;2-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 158598049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).