3-[6-[4-[(4R)-4-(4-bromo-2,3-difluorophenyl)-3,3-difluoropiperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione

C26H26BrF5N4O2 — CID 176933117

About 3-[6-[4-[(4R)-4-(4-bromo-2,3-difluorophenyl)-3,3-difluoropiperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione

3-[6-[4-[(4R)-4-(4-bromo-2,3-difluorophenyl)-3,3-difluoropiperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione (PubChem CID 176933117) has the molecular formula C26H26BrF5N4O2 and a molecular weight of 601.41 g/mol. Its IUPAC name is 3-[6-[4-[(4R)-4-(4-bromo-2,3-difluorophenyl)-3,3-difluoropiperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[(4R)-4-(4-bromo-2,3-difluorophenyl)-3,3-difluoropiperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione
• PubChem CID: 176933117
• Molecular Formula: C26H26BrF5N4O2
• Molecular Weight: 601.41 g/mol
• Exact Mass: 600.12
• IUPAC Name: 3-[6-[4-[(4R)-4-(4-bromo-2,3-difluorophenyl)-3,3-difluoropiperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione
• SMILES: O=C1CCC(c2cnc(N3CCC(N4CC[C@H](c5ccc(Br)c(F)c5F)C(F)(F)C4)CC3)c(F)c2)C(=O)N1
• InChI: InChI=1S/C26H26BrF5N4O2/c27-19-3-1-17(22(29)23(19)30)18-7-10-36(13-26(18,31)32)15-5-8-35(9-6-15)24-20(28)11-14(12-33-24)16-2-4-21(37)34-25(16)38/h1,3,11-12,15-16,18H,2,4-10,13H2,(H,34,37,38)/t16?,18-/m1/s1
• InChIKey: SLXPEOPDEOPLTG-UHUGOGIASA-N
• XLogP: 4.88
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.41
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[(4R)-4-(4-bromo-2,3-difluorophenyl)-3,3-difluoropiperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[(4R)-4-(4-bromo-2,3-difluorophenyl)-3,3-difluoropiperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione (CID 176933117) is 3-[6-[4-[(4R)-4-(4-bromo-2,3-difluorophenyl)-3,3-difluoropiperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[(4R)-4-(4-bromo-2,3-difluorophenyl)-3,3-difluoropiperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[(4R)-4-(4-bromo-2,3-difluorophenyl)-3,3-difluoropiperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione is O=C1CCC(c2cnc(N3CCC(N4CC[C@H](c5ccc(Br)c(F)c5F)C(F)(F)C4)CC3)c(F)c2)C(=O)N1.

What is the InChIKey of 3-[6-[4-[(4R)-4-(4-bromo-2,3-difluorophenyl)-3,3-difluoropiperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione?

The InChIKey is SLXPEOPDEOPLTG-UHUGOGIASA-N. The full InChI is InChI=1S/C26H26BrF5N4O2/c27-19-3-1-17(22(29)23(19)30)18-7-10-36(13-26(18,31)32)15-5-8-35(9-6-15)24-20(28)11-14(12-33-24)16-2-4-21(37)34-25(16)38/h1,3,11-12,15-16,18H,2,4-10,13H2,(H,34,37,38)/t16?,18-/m1/s1.

What are the key properties of 3-[6-[4-[(4R)-4-(4-bromo-2,3-difluorophenyl)-3,3-difluoropiperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione?

3-[6-[4-[(4R)-4-(4-bromo-2,3-difluorophenyl)-3,3-difluoropiperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione has a molecular weight of 601.41 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[(4R)-4-(4-bromo-2,3-difluorophenyl)-3,3-difluoropiperidin-1-yl]piperidin-1-yl]-5-fluoro-3-pyridinyl]piperidine-2,6-dione is sourced from PubChem (CID 176933117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).