3-fluoro-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methoxy-3-methylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-methoxy-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-1H-isoindol-5-ol;3-(2-piperidin-1-yl-4-pyridinyl)-1H-isoindol-5-ol;dihydrate

C99H101F4N15O13S3 — CID 158152696

IUPAC3-fluoro-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methoxy-3-methylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-methoxy-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-1H-isoindol-5-ol;3-(2-piperidin-1-yl-4-pyridinyl)-1H-isoindol-5-ol;dihydrate
SMILESCC(C)Oc1ccc2c(c1)C(c1ccnc(NS(=O)c3cccc(F)c3)c1)=NC2.COC1(C)CN(c2cc(C3=NCc4ccc(OC(F)(F)F)cc43)ccn2)C1.COc1cccc(S(=O)Nc2cc(C3=NCc4ccc(OC(C)C)cc43)ccn2)c1.CS(=O)(=O)C1CN(c2cc(C3=NCc4ccc(O)cc43)ccn2)C1.O.O.Oc1ccc2c(c1)C(c1ccnc(N3CCCCC3)c1)=NC2
InChIInChI=1S/C23H23N3O3S.C22H20FN3O2S.C19H18F3N3O2.C18H19N3O.C17H17N3O3S.2H2O/c1-15(2)29-19-8-7-17-14-25-23(21(17)13-19)16-9-10-24-22(11-16)26-30(27)20-6-4-5-18(12-20)28-3;1-14(2)28-18-7-6-16-13-25-22(20(16)12-18)15-8-9-24-21(10-15)26-29(27)19-5-3-4-17(23)11-19;1-18(26-2)10-25(11-18)16-7-12(5-6-23-16)17-15-8-14(27-19(20,21)22)4-3-13(15)9-24-17;22-15-5-4-14-12-20-18(16(14)11-15)13-6-7-19-17(10-13)21-8-2-1-3-9-21;1-24(22,23)14-9-20(10-14)16-6-11(4-5-18-16)17-15-7-13(21)3-2-12(15)8-19-17;;/h4-13,15H,14H2,1-3H3,(H,24,26);3-12,14H,13H2,1-2H3,(H,24,26);3-8H,9-11H2,1-2H3;4-7,10-11,22H,1-3,8-9,12H2;2-7,14,21H,8-10H2,1H3;2*1H2
InChIKeyXJZVZTKDZZQBNP-UHFFFAOYSA-N
MW1881.18 g/mol
LogP15.26
Rot. Bonds22

About 3-fluoro-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methoxy-3-methylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-methoxy-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-1H-isoindol-5-ol;3-(2-piperidin-1-yl-4-pyridinyl)-1H-isoindol-5-ol;dihydrate

3-fluoro-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methoxy-3-methylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-methoxy-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-1H-isoindol-5-ol;3-(2-piperidin-1-yl-4-pyridinyl)-1H-isoindol-5-ol;dihydrate (PubChem CID 158152696) has the molecular formula C99H101F4N15O13S3 and a molecular weight of 1881.18 g/mol. Its IUPAC name is 3-fluoro-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methoxy-3-methylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-methoxy-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-1H-isoindol-5-ol;3-(2-piperidin-1-yl-4-pyridinyl)-1H-isoindol-5-ol;dihydrate.

Molecular Properties

Compound Name3-fluoro-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methoxy-3-methylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-methoxy-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-1H-isoindol-5-ol;3-(2-piperidin-1-yl-4-pyridinyl)-1H-isoindol-5-ol;dihydrate
PubChem CID158152696
Molecular FormulaC99H101F4N15O13S3
Molecular Weight1881.18 g/mol
Exact Mass1879.68
IUPAC Name3-fluoro-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methoxy-3-methylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-methoxy-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-1H-isoindol-5-ol;3-(2-piperidin-1-yl-4-pyridinyl)-1H-isoindol-5-ol;dihydrate
SMILESCC(C)Oc1ccc2c(c1)C(c1ccnc(NS(=O)c3cccc(F)c3)c1)=NC2.COC1(C)CN(c2cc(C3=NCc4ccc(OC(F)(F)F)cc43)ccn2)C1.COc1cccc(S(=O)Nc2cc(C3=NCc4ccc(OC(C)C)cc43)ccn2)c1.CS(=O)(=O)C1CN(c2cc(C3=NCc4ccc(O)cc43)ccn2)C1.O.O.Oc1ccc2c(c1)C(c1ccnc(N3CCCCC3)c1)=NC2
InChIInChI=1S/C23H23N3O3S.C22H20FN3O2S.C19H18F3N3O2.C18H19N3O.C17H17N3O3S.2H2O/c1-15(2)29-19-8-7-17-14-25-23(21(17)13-19)16-9-10-24-22(11-16)26-30(27)20-6-4-5-18(12-20)28-3;1-14(2)28-18-7-6-16-13-25-22(20(16)12-18)15-8-9-24-21(10-15)26-29(27)19-5-3-4-17(23)11-19;1-18(26-2)10-25(11-18)16-7-12(5-6-23-16)17-15-8-14(27-19(20,21)22)4-3-13(15)9-24-17;22-15-5-4-14-12-20-18(16(14)11-15)13-6-7-19-17(10-13)21-8-2-1-3-9-21;1-24(22,23)14-9-20(10-14)16-6-11(4-5-18-16)17-15-7-13(21)3-2-12(15)8-19-17;;/h4-13,15H,14H2,1-3H3,(H,24,26);3-12,14H,13H2,1-2H3,(H,24,26);3-8H,9-11H2,1-2H3;4-7,10-11,22H,1-3,8-9,12H2;2-7,14,21H,8-10H2,1H3;2*1H2
InChIKeyXJZVZTKDZZQBNP-UHFFFAOYSA-N
XLogP15.26
TPSA377.92 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001881.18
LogP ≤ 515.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Analyze 3-fluoro-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methoxy-3-methylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-methoxy-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-1H-isoindol-5-ol;3-(2-piperidin-1-yl-4-pyridinyl)-1H-isoindol-5-ol;dihydrate with MolForge

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Related Compounds

5-cyclopropyloxy-3-[2-(4-cyclopropylpiperidin-1-yl)-4-pyridinyl]-1H-isoindole;5-cyclopropyloxy-3-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-1H-isoindole;4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]morpholine;(2S)-2-methyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]morpholine;(2R)-2-methyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]morpholine
CID 159122504
3-[2-(4,4-difluoropiperidin-1-yl)-4-pyridinyl]-5-ethoxy-1H-isoindole;3-[2-(4,4-difluoropiperidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;N-(2-methoxyethyl)-4-(6-propan-2-yloxy-3H-isoindol-1-yl)pyridin-2-amine;3-[2-(4-methoxypiperidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]morpholine
CID 159400339
3-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;3-(2-piperidin-1-yl-4-pyridinyl)-5-propan-2-yloxy-1H-isoindole;4-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]-3,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide;1-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]-3-(trifluoromethyl)azetidin-3-ol
CID 161955646
4-(6-ethoxy-3H-isoindol-1-yl)-N-(2-methoxyethyl)pyridin-2-amine;4-(6-ethoxy-3H-isoindol-1-yl)-N-[(2S)-1-methoxypropan-2-yl]pyridin-2-amine;2-[[4-(6-ethoxy-3H-isoindol-1-yl)-2-pyridinyl]amino]ethanol;(2S)-2-[[4-(6-ethoxy-3H-isoindol-1-yl)-2-pyridinyl]amino]propan-1-ol;(2R)-2-[[4-(6-ethoxy-3H-isoindol-1-yl)-2-pyridinyl]amino]propan-1-ol;5-ethoxy-3-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1H-isoindole;5-ethoxy-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole
CID 161623130

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methoxy-3-methylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-methoxy-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-1H-isoindol-5-ol;3-(2-piperidin-1-yl-4-pyridinyl)-1H-isoindol-5-ol;dihydrate?
The IUPAC name of 3-fluoro-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methoxy-3-methylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-methoxy-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-1H-isoindol-5-ol;3-(2-piperidin-1-yl-4-pyridinyl)-1H-isoindol-5-ol;dihydrate (CID 158152696) is 3-fluoro-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methoxy-3-methylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-methoxy-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-1H-isoindol-5-ol;3-(2-piperidin-1-yl-4-pyridinyl)-1H-isoindol-5-ol;dihydrate.
What is the SMILES notation for 3-fluoro-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methoxy-3-methylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-methoxy-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-1H-isoindol-5-ol;3-(2-piperidin-1-yl-4-pyridinyl)-1H-isoindol-5-ol;dihydrate?
The canonical SMILES for 3-fluoro-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methoxy-3-methylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-methoxy-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-1H-isoindol-5-ol;3-(2-piperidin-1-yl-4-pyridinyl)-1H-isoindol-5-ol;dihydrate is CC(C)Oc1ccc2c(c1)C(c1ccnc(NS(=O)c3cccc(F)c3)c1)=NC2.COC1(C)CN(c2cc(C3=NCc4ccc(OC(F)(F)F)cc43)ccn2)C1.COc1cccc(S(=O)Nc2cc(C3=NCc4ccc(OC(C)C)cc43)ccn2)c1.CS(=O)(=O)C1CN(c2cc(C3=NCc4ccc(O)cc43)ccn2)C1.O.O.Oc1ccc2c(c1)C(c1ccnc(N3CCCCC3)c1)=NC2.
What is the InChIKey of 3-fluoro-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methoxy-3-methylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-methoxy-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-1H-isoindol-5-ol;3-(2-piperidin-1-yl-4-pyridinyl)-1H-isoindol-5-ol;dihydrate?
The InChIKey is XJZVZTKDZZQBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S.C22H20FN3O2S.C19H18F3N3O2.C18H19N3O.C17H17N3O3S.2H2O/c1-15(2)29-19-8-7-17-14-25-23(21(17)13-19)16-9-10-24-22(11-16)26-30(27)20-6-4-5-18(12-20)28-3;1-14(2)28-18-7-6-16-13-25-22(20(16)12-18)15-8-9-24-21(10-15)26-29(27)19-5-3-4-17(23)11-19;1-18(26-2)10-25(11-18)16-7-12(5-6-23-16)17-15-8-14(27-19(20,21)22)4-3-13(15)9-24-17;22-15-5-4-14-12-20-18(16(14)11-15)13-6-7-19-17(10-13)21-8-2-1-3-9-21;1-24(22,23)14-9-20(10-14)16-6-11(4-5-18-16)17-15-7-13(21)3-2-12(15)8-19-17;;/h4-13,15H,14H2,1-3H3,(H,24,26);3-12,14H,13H2,1-2H3,(H,24,26);3-8H,9-11H2,1-2H3;4-7,10-11,22H,1-3,8-9,12H2;2-7,14,21H,8-10H2,1H3;2*1H2.
What are the key properties of 3-fluoro-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methoxy-3-methylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-methoxy-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-1H-isoindol-5-ol;3-(2-piperidin-1-yl-4-pyridinyl)-1H-isoindol-5-ol;dihydrate?
3-fluoro-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methoxy-3-methylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-methoxy-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-1H-isoindol-5-ol;3-(2-piperidin-1-yl-4-pyridinyl)-1H-isoindol-5-ol;dihydrate has a molecular weight of 1881.18 g/mol, XLogP of 15.26, 22 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methoxy-3-methylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-methoxy-N-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]benzenesulfinamide;3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-1H-isoindol-5-ol;3-(2-piperidin-1-yl-4-pyridinyl)-1H-isoindol-5-ol;dihydrate is sourced from PubChem (CID 158152696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).