3-[7-fluoro-6-[3-fluoro-4-[[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H28F2N4O4 — CID 170649431

About 3-[7-fluoro-6-[3-fluoro-4-[[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-fluoro-6-[3-fluoro-4-[[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170649431) has the molecular formula C26H28F2N4O4 and a molecular weight of 498.53 g/mol. Its IUPAC name is 3-[7-fluoro-6-[3-fluoro-4-[[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-fluoro-6-[3-fluoro-4-[[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170649431
• Molecular Formula: C26H28F2N4O4
• Molecular Weight: 498.53 g/mol
• Exact Mass: 498.21
• IUPAC Name: 3-[7-fluoro-6-[3-fluoro-4-[[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(C)(O)[C@H]1CCN(Cc2ccnc(-c3ccc4c(c3F)CN(C3CCC(=O)NC3=O)C4=O)c2F)C1
• InChI: InChI=1S/C26H28F2N4O4/c1-26(2,36)15-8-10-31(12-15)11-14-7-9-29-23(21(14)27)17-4-3-16-18(22(17)28)13-32(25(16)35)19-5-6-20(33)30-24(19)34/h3-4,7,9,15,19,36H,5-6,8,10-13H2,1-2H3,(H,30,33,34)/t15-,19?/m0/s1
• InChIKey: HKOPWOWQFKSUMR-FUKCDUGKSA-N
• XLogP: 2.38
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.53
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-fluoro-6-[3-fluoro-4-[[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-fluoro-6-[3-fluoro-4-[[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170649431) is 3-[7-fluoro-6-[3-fluoro-4-[[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-fluoro-6-[3-fluoro-4-[[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-fluoro-6-[3-fluoro-4-[[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)(O)[C@H]1CCN(Cc2ccnc(-c3ccc4c(c3F)CN(C3CCC(=O)NC3=O)C4=O)c2F)C1.

What is the InChIKey of 3-[7-fluoro-6-[3-fluoro-4-[[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is HKOPWOWQFKSUMR-FUKCDUGKSA-N. The full InChI is InChI=1S/C26H28F2N4O4/c1-26(2,36)15-8-10-31(12-15)11-14-7-9-29-23(21(14)27)17-4-3-16-18(22(17)28)13-32(25(16)35)19-5-6-20(33)30-24(19)34/h3-4,7,9,15,19,36H,5-6,8,10-13H2,1-2H3,(H,30,33,34)/t15-,19?/m0/s1.

What are the key properties of 3-[7-fluoro-6-[3-fluoro-4-[[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-fluoro-6-[3-fluoro-4-[[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 498.53 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-fluoro-6-[3-fluoro-4-[[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170649431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).