2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]benzamide

C39H45FN6O4 — CID 178055583

About 2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]benzamide

2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]benzamide (PubChem CID 178055583) has the molecular formula C39H45FN6O4 and a molecular weight of 680.83 g/mol. Its IUPAC name is 2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]benzamide
• PubChem CID: 178055583
• Molecular Formula: C39H45FN6O4
• Molecular Weight: 680.83 g/mol
• Exact Mass: 680.35
• IUPAC Name: 2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]benzamide
• SMILES: CCCC(C=O)N1Cc2c(cccc2N2CCC(CCOc3ccc(C(=O)Nc4cc5[nH]c(C6CCCN6C)cc5cn4)c(F)c3)CC2)C1=O
• InChI: InChI=1S/C39H45FN6O4/c1-3-6-27(24-47)46-23-31-29(39(46)49)7-4-8-35(31)45-16-12-25(13-17-45)14-18-50-28-10-11-30(32(40)20-28)38(48)43-37-21-33-26(22-41-37)19-34(42-33)36-9-5-15-44(36)2/h4,7-8,10-11,19-22,24-25,27,36,42H,3,5-6,9,12-18,23H2,1-2H3,(H,41,43,48)
• InChIKey: UWEPWYRHOGWPQB-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 110.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.83
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]benzamide?

The IUPAC name of 2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]benzamide (CID 178055583) is 2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]benzamide.

What is the SMILES notation for 2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]benzamide?

The canonical SMILES for 2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]benzamide is CCCC(C=O)N1Cc2c(cccc2N2CCC(CCOc3ccc(C(=O)Nc4cc5[nH]c(C6CCCN6C)cc5cn4)c(F)c3)CC2)C1=O.

What is the InChIKey of 2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]benzamide?

The InChIKey is UWEPWYRHOGWPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45FN6O4/c1-3-6-27(24-47)46-23-31-29(39(46)49)7-4-8-35(31)45-16-12-25(13-17-45)14-18-50-28-10-11-30(32(40)20-28)38(48)43-37-21-33-26(22-41-37)19-34(42-33)36-9-5-15-44(36)2/h4,7-8,10-11,19-22,24-25,27,36,42H,3,5-6,9,12-18,23H2,1-2H3,(H,41,43,48).

What are the key properties of 2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]benzamide?

2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]benzamide has a molecular weight of 680.83 g/mol, XLogP of 6.73, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]benzamide is sourced from PubChem (CID 178055583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).