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

C29H26FN7O5 — CID 70234935

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

(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(2-piperazin-1-yl-4-pyridinyl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione (PubChem CID 70234935) has the molecular formula C29H26FN7O5 and a molecular weight of 571.57 g/mol. Its IUPAC name is (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(2-piperazin-1-yl-4-pyridinyl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(2-piperazin-1-yl-4-pyridinyl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
• PubChem CID: 70234935
• Molecular Formula: C29H26FN7O5
• Molecular Weight: 571.57 g/mol
• Exact Mass: 571.20
• IUPAC Name: (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(2-piperazin-1-yl-4-pyridinyl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(-c5ccnc(N6CCNCC6)c5)ccc4o3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C29H26FN7O5/c1-41-21-4-2-17-14-37(26(38)24(17)25(21)30)15-29(27(39)34-28(40)35-29)22-13-19-20(42-22)5-3-18(33-19)16-6-7-32-23(12-16)36-10-8-31-9-11-36/h2-7,12-13,31H,8-11,14-15H2,1H3,(H2,34,35,39,40)/t29-/m0/s1
• InChIKey: GGGAPWHKVLXGHO-LJAQVGFWSA-N
• XLogP: 2.14
• TPSA: 141.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.57
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
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 (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(2-piperazin-1-yl-4-pyridinyl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?

The IUPAC name of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(2-piperazin-1-yl-4-pyridinyl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione (CID 70234935) is (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(2-piperazin-1-yl-4-pyridinyl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione.

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

The canonical SMILES for (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(2-piperazin-1-yl-4-pyridinyl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(-c5ccnc(N6CCNCC6)c5)ccc4o3)NC(=O)NC1=O)C2.

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

The InChIKey is GGGAPWHKVLXGHO-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H26FN7O5/c1-41-21-4-2-17-14-37(26(38)24(17)25(21)30)15-29(27(39)34-28(40)35-29)22-13-19-20(42-22)5-3-18(33-19)16-6-7-32-23(12-16)36-10-8-31-9-11-36/h2-7,12-13,31H,8-11,14-15H2,1H3,(H2,34,35,39,40)/t29-/m0/s1.

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

(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(2-piperazin-1-yl-4-pyridinyl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione has a molecular weight of 571.57 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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-[5-(2-piperazin-1-yl-4-pyridinyl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 70234935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).