(3S)-6-[4-[(6-bromofuro[3,2-b]pyridin-2-yl)methyl]-2-oxopiperazin-1-yl]-5-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]hexanoic acid

C26H22BrF4N3O7 — CID 158546741

About (3S)-6-[4-[(6-bromofuro[3,2-b]pyridin-2-yl)methyl]-2-oxopiperazin-1-yl]-5-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]hexanoic acid

(3S)-6-[4-[(6-bromofuro[3,2-b]pyridin-2-yl)methyl]-2-oxopiperazin-1-yl]-5-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]hexanoic acid (PubChem CID 158546741) has the molecular formula C26H22BrF4N3O7 and a molecular weight of 644.37 g/mol. Its IUPAC name is (3S)-6-[4-[(6-bromofuro[3,2-b]pyridin-2-yl)methyl]-2-oxopiperazin-1-yl]-5-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]hexanoic acid.

Molecular Properties

• Compound Name: (3S)-6-[4-[(6-bromofuro[3,2-b]pyridin-2-yl)methyl]-2-oxopiperazin-1-yl]-5-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]hexanoic acid
• PubChem CID: 158546741
• Molecular Formula: C26H22BrF4N3O7
• Molecular Weight: 644.37 g/mol
• Exact Mass: 643.06
• IUPAC Name: (3S)-6-[4-[(6-bromofuro[3,2-b]pyridin-2-yl)methyl]-2-oxopiperazin-1-yl]-5-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]hexanoic acid
• SMILES: O=C(O)CC(CC(=O)CN1CCN(Cc2cc3ncc(Br)cc3o2)CC1=O)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C26H22BrF4N3O7/c27-14-5-21-19(32-8-14)6-16(41-21)10-33-1-2-34(22(37)11-33)9-15(35)3-13(4-23(38)39)20(36)12-40-26-24(30)17(28)7-18(29)25(26)31/h5-8,13H,1-4,9-12H2,(H,38,39)
• InChIKey: HPFADPCCMFFFSZ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 130.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.37
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[4-[(6-bromofuro[3,2-b]pyridin-2-yl)methyl]-2-oxopiperazin-1-yl]-5-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]hexanoic acid?

The IUPAC name of (3S)-6-[4-[(6-bromofuro[3,2-b]pyridin-2-yl)methyl]-2-oxopiperazin-1-yl]-5-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]hexanoic acid (CID 158546741) is (3S)-6-[4-[(6-bromofuro[3,2-b]pyridin-2-yl)methyl]-2-oxopiperazin-1-yl]-5-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]hexanoic acid.

What is the SMILES notation for (3S)-6-[4-[(6-bromofuro[3,2-b]pyridin-2-yl)methyl]-2-oxopiperazin-1-yl]-5-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]hexanoic acid?

The canonical SMILES for (3S)-6-[4-[(6-bromofuro[3,2-b]pyridin-2-yl)methyl]-2-oxopiperazin-1-yl]-5-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]hexanoic acid is O=C(O)CC(CC(=O)CN1CCN(Cc2cc3ncc(Br)cc3o2)CC1=O)C(=O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of (3S)-6-[4-[(6-bromofuro[3,2-b]pyridin-2-yl)methyl]-2-oxopiperazin-1-yl]-5-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]hexanoic acid?

The InChIKey is HPFADPCCMFFFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrF4N3O7/c27-14-5-21-19(32-8-14)6-16(41-21)10-33-1-2-34(22(37)11-33)9-15(35)3-13(4-23(38)39)20(36)12-40-26-24(30)17(28)7-18(29)25(26)31/h5-8,13H,1-4,9-12H2,(H,38,39).

What are the key properties of (3S)-6-[4-[(6-bromofuro[3,2-b]pyridin-2-yl)methyl]-2-oxopiperazin-1-yl]-5-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]hexanoic acid?

(3S)-6-[4-[(6-bromofuro[3,2-b]pyridin-2-yl)methyl]-2-oxopiperazin-1-yl]-5-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]hexanoic acid has a molecular weight of 644.37 g/mol, XLogP of 3.49, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-[4-[(6-bromofuro[3,2-b]pyridin-2-yl)methyl]-2-oxopiperazin-1-yl]-5-oxo-3-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]hexanoic acid is sourced from PubChem (CID 158546741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).