8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(3-methoxyphenyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1-propylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one

C118H94FN21O5S4 — CID 158056372

About 8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(3-methoxyphenyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1-propylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one

8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(3-methoxyphenyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1-propylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one (PubChem CID 158056372) has the molecular formula C118H94FN21O5S4 and a molecular weight of 2033.46 g/mol. Its IUPAC name is 8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(3-methoxyphenyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1-propylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(3-methoxyphenyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1-propylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
• PubChem CID: 158056372
• Molecular Formula: C118H94FN21O5S4
• Molecular Weight: 2033.46 g/mol
• Exact Mass: 2031.66
• IUPAC Name: 8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(3-methoxyphenyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1-propylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
• SMILES: CCCn1cc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)cn1.COc1cccc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)c1.C[C@H](Nc1nccc2scnc12)c1cc2cccc(-c3cnc4[nH]ccc4c3)c2c(=O)n1-c1ccccc1.Cc1cc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)cnc1F
• InChI: InChI=1S/C30H22N6OS.C30H24N4O2S.C29H22FN5OS.C29H26N6OS/c1-18(35-29-27-25(11-13-32-29)38-17-34-27)24-15-19-6-5-9-23(21-14-20-10-12-31-28(20)33-16-21)26(19)30(37)36(24)22-7-3-2-4-8-22;1-19(33-29-28-26(14-15-31-29)37-18-32-28)25-17-21-9-7-13-24(20-8-6-12-23(16-20)36-2)27(21)30(35)34(25)22-10-4-3-5-11-22;1-17-13-20(15-32-27(17)30)22-10-6-7-19-14-23(35(29(36)25(19)22)21-8-4-3-5-9-21)18(2)34-28-26-24(11-12-31-28)37-16-33-26;1-3-14-34-17-21(16-32-34)23-11-7-8-20-15-24(35(29(36)26(20)23)22-9-5-4-6-10-22)19(2)33-28-27-25(12-13-30-28)37-18-31-27/h2-18H,1H3,(H,31,33)(H,32,35);3-19H,1-2H3,(H,31,33);3-16,18H,1-2H3,(H,31,34);4-13,15-19H,3,14H2,1-2H3,(H,30,33)/t18-;19-;18-;19-/m0000/s1
• InChIKey: FKCIHRKRSSNRBC-RBQRWIEWSA-N
• XLogP: 26.68
• TPSA: 307.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2033.46
LogP ≤ 5	26.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(3-methoxyphenyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1-propylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?

The IUPAC name of 8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(3-methoxyphenyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1-propylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one (CID 158056372) is 8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(3-methoxyphenyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1-propylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one.

What is the SMILES notation for 8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(3-methoxyphenyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1-propylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?

The canonical SMILES for 8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(3-methoxyphenyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1-propylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one is CCCn1cc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)cn1.COc1cccc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)c1.C[C@H](Nc1nccc2scnc12)c1cc2cccc(-c3cnc4[nH]ccc4c3)c2c(=O)n1-c1ccccc1.Cc1cc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)cnc1F.

What is the InChIKey of 8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(3-methoxyphenyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1-propylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?

The InChIKey is FKCIHRKRSSNRBC-RBQRWIEWSA-N. The full InChI is InChI=1S/C30H22N6OS.C30H24N4O2S.C29H22FN5OS.C29H26N6OS/c1-18(35-29-27-25(11-13-32-29)38-17-34-27)24-15-19-6-5-9-23(21-14-20-10-12-31-28(20)33-16-21)26(19)30(37)36(24)22-7-3-2-4-8-22;1-19(33-29-28-26(14-15-31-29)37-18-32-28)25-17-21-9-7-13-24(20-8-6-12-23(16-20)36-2)27(21)30(35)34(25)22-10-4-3-5-11-22;1-17-13-20(15-32-27(17)30)22-10-6-7-19-14-23(35(29(36)25(19)22)21-8-4-3-5-9-21)18(2)34-28-26-24(11-12-31-28)37-16-33-26;1-3-14-34-17-21(16-32-34)23-11-7-8-20-15-24(35(29(36)26(20)23)22-9-5-4-6-10-22)19(2)33-28-27-25(12-13-30-28)37-18-31-27/h2-18H,1H3,(H,31,33)(H,32,35);3-19H,1-2H3,(H,31,33);3-16,18H,1-2H3,(H,31,34);4-13,15-19H,3,14H2,1-2H3,(H,30,33)/t18-;19-;18-;19-/m0000/s1.

What are the key properties of 8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(3-methoxyphenyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1-propylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?

8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(3-methoxyphenyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1-propylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 2033.46 g/mol, XLogP of 26.68, 23 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(3-methoxyphenyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1-propylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 158056372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).