(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-fluoro-5-piperidin-4-ylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione;(3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione;(3R)-3-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione

C₁₀₂H₁₀₀F₃N₁₉O₂₁ — CID 157314325

About (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-fluoro-5-piperidin-4-ylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione;(3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione;(3R)-3-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione

(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-fluoro-5-piperidin-4-ylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione;(3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione;(3R)-3-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione (PubChem CID 157314325) has the molecular formula C₁₀₂H₁₀₀F₃N₁₉O₂₁ and a molecular weight of 1985.03 g/mol. Its IUPAC name is (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-fluoro-5-piperidin-4-ylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione;(3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione;(3R)-3-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-fluoro-5-piperidin-4-ylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione;(3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione;(3R)-3-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione
• PubChem CID: 157314325
• Molecular Formula: C₁₀₂H₁₀₀F₃N₁₉O₂₁
• Molecular Weight: 1985.03 g/mol
• Exact Mass: 1983.73
• IUPAC Name: (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-fluoro-5-piperidin-4-ylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione;(3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione;(3R)-3-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(N5CCN(C)CC5)ccc4o3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(N5CC[C@@H](O)C5)ccc4o3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(C5CCNCC5)c(F)cc4o3)NC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCN(C)CC5)ccc4o3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C26H26FN5O5.C26H27N5O5.C25H23F2N5O5.C25H24N4O6/c1-30-7-9-31(10-8-30)20-6-5-17-16(28-20)11-19(37-17)26(12-21(33)29-25(26)35)14-32-13-15-3-4-18(36-2)23(27)22(15)24(32)34;1-29-7-9-30(10-8-29)22-6-5-20-19(27-22)12-21(36-20)26(13-23(32)28-25(26)34)15-31-14-16-3-4-17(35-2)11-18(16)24(31)33;1-36-16-3-2-13-10-32(22(33)19(13)20(16)27)11-25(23(34)30-24(35)31-25)18-9-15-17(37-18)8-14(26)21(29-15)12-4-6-28-7-5-12;1-34-16-3-2-14-11-29(23(32)17(14)8-16)13-25(10-22(31)27-24(25)33)20-9-18-19(35-20)4-5-21(26-18)28-7-6-15(30)12-28/h3-6,11H,7-10,12-14H2,1-2H3,(H,29,33,35);3-6,11-12H,7-10,13-15H2,1-2H3,(H,28,32,34);2-3,8-9,12,28H,4-7,10-11H2,1H3,(H2,30,31,34,35);2-5,8-9,15,30H,6-7,10-13H2,1H3,(H,27,31,33)/t2*26-;25-;15-,25-/m1101/s1
• InChIKey: BDKJLYFJXIXBFG-PRORBUHYSA-N
• XLogP: 6.82
• TPSA: 467.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1985.03
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-fluoro-5-piperidin-4-ylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione;(3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione;(3R)-3-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione?

The IUPAC name of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-fluoro-5-piperidin-4-ylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione;(3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione;(3R)-3-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione (CID 157314325) is (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-fluoro-5-piperidin-4-ylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione;(3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione;(3R)-3-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione.

What is the SMILES notation for (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-fluoro-5-piperidin-4-ylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione;(3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione;(3R)-3-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione?

The canonical SMILES for (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-fluoro-5-piperidin-4-ylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione;(3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione;(3R)-3-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(N5CCN(C)CC5)ccc4o3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(N5CC[C@@H](O)C5)ccc4o3)CC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(C5CCNCC5)c(F)cc4o3)NC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCN(C)CC5)ccc4o3)CC(=O)NC1=O)C2.

What is the InChIKey of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-fluoro-5-piperidin-4-ylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione;(3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione;(3R)-3-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione?

The InChIKey is BDKJLYFJXIXBFG-PRORBUHYSA-N. The full InChI is InChI=1S/C26H26FN5O5.C26H27N5O5.C25H23F2N5O5.C25H24N4O6/c1-30-7-9-31(10-8-30)20-6-5-17-16(28-20)11-19(37-17)26(12-21(33)29-25(26)35)14-32-13-15-3-4-18(36-2)23(27)22(15)24(32)34;1-29-7-9-30(10-8-29)22-6-5-20-19(27-22)12-21(36-20)26(13-23(32)28-25(26)34)15-31-14-16-3-4-17(35-2)11-18(16)24(31)33;1-36-16-3-2-13-10-32(22(33)19(13)20(16)27)11-25(23(34)30-24(35)31-25)18-9-15-17(37-18)8-14(26)21(29-15)12-4-6-28-7-5-12;1-34-16-3-2-14-11-29(23(32)17(14)8-16)13-25(10-22(31)27-24(25)33)20-9-18-19(35-20)4-5-21(26-18)28-7-6-15(30)12-28/h3-6,11H,7-10,12-14H2,1-2H3,(H,29,33,35);3-6,11-12H,7-10,13-15H2,1-2H3,(H,28,32,34);2-3,8-9,12,28H,4-7,10-11H2,1H3,(H2,30,31,34,35);2-5,8-9,15,30H,6-7,10-13H2,1H3,(H,27,31,33)/t2*26-;25-;15-,25-/m1101/s1.

What are the key properties of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-fluoro-5-piperidin-4-ylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione;(3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione;(3R)-3-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione?

(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-fluoro-5-piperidin-4-ylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione;(3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione;(3R)-3-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione has a molecular weight of 1985.03 g/mol, XLogP of 6.82, 20 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-fluoro-5-piperidin-4-ylfuro[3,2-b]pyridin-2-yl)imidazolidine-2,4-dione;(3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione;(3R)-3-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 157314325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157314325 — identifiers, structure, computed properties (public domain)

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