5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione

C31H25F4N7O6 — CID 90996798

About 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione

5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione (PubChem CID 90996798) has the molecular formula C31H25F4N7O6 and a molecular weight of 667.58 g/mol. Its IUPAC name is 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
• PubChem CID: 90996798
• Molecular Formula: C31H25F4N7O6
• Molecular Weight: 667.58 g/mol
• Exact Mass: 667.18
• IUPAC Name: 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1F)C(=O)N(CC1(c3cc4nc(-c5ccnc(N6CCN(C(=O)C(F)(F)F)CC6)c5)ccc4o3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C31H25F4N7O6/c1-47-21-4-2-17-14-42(26(43)24(17)25(21)32)15-30(27(44)38-29(46)39-30)22-13-19-20(48-22)5-3-18(37-19)16-6-7-36-23(12-16)40-8-10-41(11-9-40)28(45)31(33,34)35/h2-7,12-13H,8-11,14-15H2,1H3,(H2,38,39,44,46)
• InChIKey: JJQYBDZDTIGLIM-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 150.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.58
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?

The IUPAC name of 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione (CID 90996798) is 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?

The canonical SMILES for 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(CC1(c3cc4nc(-c5ccnc(N6CCN(C(=O)C(F)(F)F)CC6)c5)ccc4o3)NC(=O)NC1=O)C2.

What is the InChIKey of 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?

The InChIKey is JJQYBDZDTIGLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F4N7O6/c1-47-21-4-2-17-14-42(26(43)24(17)25(21)32)15-30(27(44)38-29(46)39-30)22-13-19-20(48-22)5-3-18(37-19)16-6-7-36-23(12-16)40-8-10-41(11-9-40)28(45)31(33,34)35/h2-7,12-13H,8-11,14-15H2,1H3,(H2,38,39,44,46).

What are the key properties of 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?

5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione has a molecular weight of 667.58 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 90996798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).