2-[5-[[[4-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-3-fluorophenyl]carbamoylamino]methyl]-5H-imidazo[5,1-a]isoindol-9-yl]ethyl 2-[4-[2-fluoro-4-(5H-imidazo[5,1-a]isoindol-5-ylmethylcarbamoylamino)phenyl]pyrazol-1-yl]acetate

C52H45F2N13O6 — CID 145388542

About 2-[5-[[[4-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-3-fluorophenyl]carbamoylamino]methyl]-5H-imidazo[5,1-a]isoindol-9-yl]ethyl 2-[4-[2-fluoro-4-(5H-imidazo[5,1-a]isoindol-5-ylmethylcarbamoylamino)phenyl]pyrazol-1-yl]acetate

2-[5-[[[4-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-3-fluorophenyl]carbamoylamino]methyl]-5H-imidazo[5,1-a]isoindol-9-yl]ethyl 2-[4-[2-fluoro-4-(5H-imidazo[5,1-a]isoindol-5-ylmethylcarbamoylamino)phenyl]pyrazol-1-yl]acetate (PubChem CID 145388542) has the molecular formula C52H45F2N13O6 and a molecular weight of 986.01 g/mol. Its IUPAC name is 2-[5-[[[4-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-3-fluorophenyl]carbamoylamino]methyl]-5H-imidazo[5,1-a]isoindol-9-yl]ethyl 2-[4-[2-fluoro-4-(5H-imidazo[5,1-a]isoindol-5-ylmethylcarbamoylamino)phenyl]pyrazol-1-yl]acetate.

Molecular Properties

• Compound Name: 2-[5-[[[4-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-3-fluorophenyl]carbamoylamino]methyl]-5H-imidazo[5,1-a]isoindol-9-yl]ethyl 2-[4-[2-fluoro-4-(5H-imidazo[5,1-a]isoindol-5-ylmethylcarbamoylamino)phenyl]pyrazol-1-yl]acetate
• PubChem CID: 145388542
• Molecular Formula: C52H45F2N13O6
• Molecular Weight: 986.01 g/mol
• Exact Mass: 985.36
• IUPAC Name: 2-[5-[[[4-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-3-fluorophenyl]carbamoylamino]methyl]-5H-imidazo[5,1-a]isoindol-9-yl]ethyl 2-[4-[2-fluoro-4-(5H-imidazo[5,1-a]isoindol-5-ylmethylcarbamoylamino)phenyl]pyrazol-1-yl]acetate
• SMILES: O=C(NCC1c2ccccc2-c2cncn21)Nc1ccc(-c2cnn(CC(=O)OCCc3cccc4c3-c3cncn3C4CNC(=O)Nc3ccc(-c4cnn(CCN5C(=O)CCC5=O)c4)c(F)c3)c2)c(F)c1
• InChI: InChI=1S/C52H45F2N13O6/c53-41-18-34(8-10-36(41)32-20-59-63(26-32)15-16-65-47(68)12-13-48(65)69)62-52(72)58-25-45-40-7-3-4-31(50(40)46-23-56-30-67(45)46)14-17-73-49(70)28-64-27-33(21-60-64)37-11-9-35(19-42(37)54)61-51(71)57-24-44-39-6-2-1-5-38(39)43-22-55-29-66(43)44/h1-11,18-23,26-27,29-30,44-45H,12-17,24-25,28H2,(H2,57,61,71)(H2,58,62,72)
• InChIKey: XAGWGXUCUGQYFJ-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 217.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.01
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[[4-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-3-fluorophenyl]carbamoylamino]methyl]-5H-imidazo[5,1-a]isoindol-9-yl]ethyl 2-[4-[2-fluoro-4-(5H-imidazo[5,1-a]isoindol-5-ylmethylcarbamoylamino)phenyl]pyrazol-1-yl]acetate?

The IUPAC name of 2-[5-[[[4-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-3-fluorophenyl]carbamoylamino]methyl]-5H-imidazo[5,1-a]isoindol-9-yl]ethyl 2-[4-[2-fluoro-4-(5H-imidazo[5,1-a]isoindol-5-ylmethylcarbamoylamino)phenyl]pyrazol-1-yl]acetate (CID 145388542) is 2-[5-[[[4-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-3-fluorophenyl]carbamoylamino]methyl]-5H-imidazo[5,1-a]isoindol-9-yl]ethyl 2-[4-[2-fluoro-4-(5H-imidazo[5,1-a]isoindol-5-ylmethylcarbamoylamino)phenyl]pyrazol-1-yl]acetate.

What is the SMILES notation for 2-[5-[[[4-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-3-fluorophenyl]carbamoylamino]methyl]-5H-imidazo[5,1-a]isoindol-9-yl]ethyl 2-[4-[2-fluoro-4-(5H-imidazo[5,1-a]isoindol-5-ylmethylcarbamoylamino)phenyl]pyrazol-1-yl]acetate?

The canonical SMILES for 2-[5-[[[4-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-3-fluorophenyl]carbamoylamino]methyl]-5H-imidazo[5,1-a]isoindol-9-yl]ethyl 2-[4-[2-fluoro-4-(5H-imidazo[5,1-a]isoindol-5-ylmethylcarbamoylamino)phenyl]pyrazol-1-yl]acetate is O=C(NCC1c2ccccc2-c2cncn21)Nc1ccc(-c2cnn(CC(=O)OCCc3cccc4c3-c3cncn3C4CNC(=O)Nc3ccc(-c4cnn(CCN5C(=O)CCC5=O)c4)c(F)c3)c2)c(F)c1.

What is the InChIKey of 2-[5-[[[4-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-3-fluorophenyl]carbamoylamino]methyl]-5H-imidazo[5,1-a]isoindol-9-yl]ethyl 2-[4-[2-fluoro-4-(5H-imidazo[5,1-a]isoindol-5-ylmethylcarbamoylamino)phenyl]pyrazol-1-yl]acetate?

The InChIKey is XAGWGXUCUGQYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H45F2N13O6/c53-41-18-34(8-10-36(41)32-20-59-63(26-32)15-16-65-47(68)12-13-48(65)69)62-52(72)58-25-45-40-7-3-4-31(50(40)46-23-56-30-67(45)46)14-17-73-49(70)28-64-27-33(21-60-64)37-11-9-35(19-42(37)54)61-51(71)57-24-44-39-6-2-1-5-38(39)43-22-55-29-66(43)44/h1-11,18-23,26-27,29-30,44-45H,12-17,24-25,28H2,(H2,57,61,71)(H2,58,62,72).

What are the key properties of 2-[5-[[[4-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-3-fluorophenyl]carbamoylamino]methyl]-5H-imidazo[5,1-a]isoindol-9-yl]ethyl 2-[4-[2-fluoro-4-(5H-imidazo[5,1-a]isoindol-5-ylmethylcarbamoylamino)phenyl]pyrazol-1-yl]acetate?

2-[5-[[[4-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-3-fluorophenyl]carbamoylamino]methyl]-5H-imidazo[5,1-a]isoindol-9-yl]ethyl 2-[4-[2-fluoro-4-(5H-imidazo[5,1-a]isoindol-5-ylmethylcarbamoylamino)phenyl]pyrazol-1-yl]acetate has a molecular weight of 986.01 g/mol, XLogP of 6.80, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[[4-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrazol-4-yl]-3-fluorophenyl]carbamoylamino]methyl]-5H-imidazo[5,1-a]isoindol-9-yl]ethyl 2-[4-[2-fluoro-4-(5H-imidazo[5,1-a]isoindol-5-ylmethylcarbamoylamino)phenyl]pyrazol-1-yl]acetate is sourced from PubChem (CID 145388542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).