[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloro-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite

C13H11ClF2N2O4S — CID 145024399

About [2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloro-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite

[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloro-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite (PubChem CID 145024399) has the molecular formula C13H11ClF2N2O4S and a molecular weight of 364.76 g/mol. Its IUPAC name is [2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloro-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite.

Molecular Properties

• Compound Name: [2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloro-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite
• PubChem CID: 145024399
• Molecular Formula: C13H11ClF2N2O4S
• Molecular Weight: 364.76 g/mol
• Exact Mass: 364.01
• IUPAC Name: [2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloro-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite
• SMILES: O[C@@H]1CO[C@H]2C1OC[C@H]2Oc1cc2nc(Cl)c(F)cc2n1SF
• InChI: InChI=1S/C13H11ClF2N2O4S/c14-13-5(15)1-7-6(17-13)2-10(18(7)23-16)22-9-4-21-11-8(19)3-20-12(9)11/h1-2,8-9,11-12,19H,3-4H2/t8-,9-,11?,12-/m1/s1
• InChIKey: GDKXGCRZYLVVDN-VHKWXXMASA-N
• XLogP: 2.12
• TPSA: 65.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.76
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloro-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite?

The IUPAC name of [2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloro-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite (CID 145024399) is [2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloro-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite.

What is the SMILES notation for [2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloro-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite?

The canonical SMILES for [2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloro-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite is O[C@@H]1CO[C@H]2C1OC[C@H]2Oc1cc2nc(Cl)c(F)cc2n1SF.

What is the InChIKey of [2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloro-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite?

The InChIKey is GDKXGCRZYLVVDN-VHKWXXMASA-N. The full InChI is InChI=1S/C13H11ClF2N2O4S/c14-13-5(15)1-7-6(17-13)2-10(18(7)23-16)22-9-4-21-11-8(19)3-20-12(9)11/h1-2,8-9,11-12,19H,3-4H2/t8-,9-,11?,12-/m1/s1.

What are the key properties of [2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloro-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite?

[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloro-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite has a molecular weight of 364.76 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloro-6-fluoropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite is sourced from PubChem (CID 145024399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).