3-[6-[5-chloro-1-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H27ClFN5O4 — CID 169206861

About 3-[6-[5-chloro-1-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[5-chloro-1-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169206861) has the molecular formula C28H27ClFN5O4 and a molecular weight of 552.01 g/mol. Its IUPAC name is 3-[6-[5-chloro-1-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[5-chloro-1-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169206861
• Molecular Formula: C28H27ClFN5O4
• Molecular Weight: 552.01 g/mol
• Exact Mass: 551.17
• IUPAC Name: 3-[6-[5-chloro-1-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(ccc(-c4nc5c(ccn5C5COC5)c(CN5CCCC5)c4Cl)c3F)C2=O)C(=O)N1
• InChI: InChI=1S/C28H27ClFN5O4/c29-23-19(11-33-8-1-2-9-33)16-7-10-34(15-13-39-14-15)26(16)32-25(23)18-4-3-17-20(24(18)30)12-35(28(17)38)21-5-6-22(36)31-27(21)37/h3-4,7,10,15,21H,1-2,5-6,8-9,11-14H2,(H,31,36,37)
• InChIKey: ZKGNSHMPNYFENF-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.01
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-chloro-1-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[5-chloro-1-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169206861) is 3-[6-[5-chloro-1-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[5-chloro-1-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[5-chloro-1-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(ccc(-c4nc5c(ccn5C5COC5)c(CN5CCCC5)c4Cl)c3F)C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[5-chloro-1-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ZKGNSHMPNYFENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O4/c29-23-19(11-33-8-1-2-9-33)16-7-10-34(15-13-39-14-15)26(16)32-25(23)18-4-3-17-20(24(18)30)12-35(28(17)38)21-5-6-22(36)31-27(21)37/h3-4,7,10,15,21H,1-2,5-6,8-9,11-14H2,(H,31,36,37).

What are the key properties of 3-[6-[5-chloro-1-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[5-chloro-1-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 552.01 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[5-chloro-1-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169206861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).