1-(1,1-difluoroethyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)isoquinolin-4-ol;1-ethoxy-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5-ethynylnaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;4-fluoro-1-(2-methyl-3-pyridinyl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methylpyrazol-3-yl)-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine

C96H74F3N23O2 — CID 157099502

About 1-(1,1-difluoroethyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)isoquinolin-4-ol;1-ethoxy-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5-ethynylnaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;4-fluoro-1-(2-methyl-3-pyridinyl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methylpyrazol-3-yl)-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine

1-(1,1-difluoroethyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)isoquinolin-4-ol;1-ethoxy-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5-ethynylnaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;4-fluoro-1-(2-methyl-3-pyridinyl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methylpyrazol-3-yl)-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine (PubChem CID 157099502) has the molecular formula C96H74F3N23O2 and a molecular weight of 1638.80 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)isoquinolin-4-ol;1-ethoxy-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5-ethynylnaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;4-fluoro-1-(2-methyl-3-pyridinyl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methylpyrazol-3-yl)-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine.

Molecular Properties

• Compound Name: 1-(1,1-difluoroethyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)isoquinolin-4-ol;1-ethoxy-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5-ethynylnaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;4-fluoro-1-(2-methyl-3-pyridinyl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methylpyrazol-3-yl)-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine
• PubChem CID: 157099502
• Molecular Formula: C96H74F3N23O2
• Molecular Weight: 1638.80 g/mol
• Exact Mass: 1637.63
• IUPAC Name: 1-(1,1-difluoroethyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)isoquinolin-4-ol;1-ethoxy-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5-ethynylnaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;4-fluoro-1-(2-methyl-3-pyridinyl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methylpyrazol-3-yl)-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine
• SMILES: C#Cc1cccc2cc(Nc3n[nH]c4cccnc34)ccc12.CC(F)(F)c1ncc(O)c2cc(NC3=NCc4cccnc43)ccc12.CCOc1nccc2cc(NC3=NCc4cccnc43)ccc12.Cc1ncccc1-c1ncc(F)c2cc(NC3=NCc4cccnc43)ccc12.Cn1nccc1-c1nccc2cc(NC3=NCc4ncccc43)ccc12
• InChI: InChI=1S/C22H16FN5.C20H16N6.C18H14F2N4O.C18H16N4O.C18H12N4/c1-13-16(5-3-8-24-13)21-17-7-6-15(10-18(17)19(23)12-26-21)28-22-20-14(11-27-22)4-2-9-25-20;1-26-18(7-10-24-26)19-15-5-4-14(11-13(15)6-9-22-19)25-20-16-3-2-8-21-17(16)12-23-20;1-18(19,20)16-12-5-4-11(7-13(12)14(25)9-22-16)24-17-15-10(8-23-17)3-2-6-21-15;1-2-23-18-15-6-5-14(10-12(15)7-9-20-18)22-17-16-13(11-21-17)4-3-8-19-16;1-2-12-5-3-6-13-11-14(8-9-15(12)13)20-18-17-16(21-22-18)7-4-10-19-17/h2-10,12H,11H2,1H3,(H,27,28);2-11H,12H2,1H3,(H,23,25);2-7,9,25H,8H2,1H3,(H,23,24);3-10H,2,11H2,1H3,(H,21,22);1,3-11H,(H2,20,21,22)
• InChIKey: AFPGYECTQWUMDB-UHFFFAOYSA-N
• XLogP: 18.97
• TPSA: 314.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1638.80
LogP ≤ 5	18.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)isoquinolin-4-ol;1-ethoxy-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5-ethynylnaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;4-fluoro-1-(2-methyl-3-pyridinyl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methylpyrazol-3-yl)-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine?

The IUPAC name of 1-(1,1-difluoroethyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)isoquinolin-4-ol;1-ethoxy-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5-ethynylnaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;4-fluoro-1-(2-methyl-3-pyridinyl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methylpyrazol-3-yl)-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine (CID 157099502) is 1-(1,1-difluoroethyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)isoquinolin-4-ol;1-ethoxy-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5-ethynylnaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;4-fluoro-1-(2-methyl-3-pyridinyl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methylpyrazol-3-yl)-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine.

What is the SMILES notation for 1-(1,1-difluoroethyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)isoquinolin-4-ol;1-ethoxy-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5-ethynylnaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;4-fluoro-1-(2-methyl-3-pyridinyl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methylpyrazol-3-yl)-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine?

The canonical SMILES for 1-(1,1-difluoroethyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)isoquinolin-4-ol;1-ethoxy-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5-ethynylnaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;4-fluoro-1-(2-methyl-3-pyridinyl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methylpyrazol-3-yl)-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine is C#Cc1cccc2cc(Nc3n[nH]c4cccnc34)ccc12.CC(F)(F)c1ncc(O)c2cc(NC3=NCc4cccnc43)ccc12.CCOc1nccc2cc(NC3=NCc4cccnc43)ccc12.Cc1ncccc1-c1ncc(F)c2cc(NC3=NCc4cccnc43)ccc12.Cn1nccc1-c1nccc2cc(NC3=NCc4ncccc43)ccc12.

What is the InChIKey of 1-(1,1-difluoroethyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)isoquinolin-4-ol;1-ethoxy-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5-ethynylnaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;4-fluoro-1-(2-methyl-3-pyridinyl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methylpyrazol-3-yl)-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine?

The InChIKey is AFPGYECTQWUMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5.C20H16N6.C18H14F2N4O.C18H16N4O.C18H12N4/c1-13-16(5-3-8-24-13)21-17-7-6-15(10-18(17)19(23)12-26-21)28-22-20-14(11-27-22)4-2-9-25-20;1-26-18(7-10-24-26)19-15-5-4-14(11-13(15)6-9-22-19)25-20-16-3-2-8-21-17(16)12-23-20;1-18(19,20)16-12-5-4-11(7-13(12)14(25)9-22-16)24-17-15-10(8-23-17)3-2-6-21-15;1-2-23-18-15-6-5-14(10-12(15)7-9-20-18)22-17-16-13(11-21-17)4-3-8-19-16;1-2-12-5-3-6-13-11-14(8-9-15(12)13)20-18-17-16(21-22-18)7-4-10-19-17/h2-10,12H,11H2,1H3,(H,27,28);2-11H,12H2,1H3,(H,23,25);2-7,9,25H,8H2,1H3,(H,23,24);3-10H,2,11H2,1H3,(H,21,22);1,3-11H,(H2,20,21,22).

What are the key properties of 1-(1,1-difluoroethyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)isoquinolin-4-ol;1-ethoxy-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5-ethynylnaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;4-fluoro-1-(2-methyl-3-pyridinyl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methylpyrazol-3-yl)-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine?

1-(1,1-difluoroethyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)isoquinolin-4-ol;1-ethoxy-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5-ethynylnaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;4-fluoro-1-(2-methyl-3-pyridinyl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methylpyrazol-3-yl)-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine has a molecular weight of 1638.80 g/mol, XLogP of 18.97, 11 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1-difluoroethyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)isoquinolin-4-ol;1-ethoxy-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5-ethynylnaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;4-fluoro-1-(2-methyl-3-pyridinyl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methylpyrazol-3-yl)-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine is sourced from PubChem (CID 157099502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).