(3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-isocyano-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C24H22F2N4O5 — CID 140810826

About (3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-isocyano-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-isocyano-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 140810826) has the molecular formula C24H22F2N4O5 and a molecular weight of 484.46 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-isocyano-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

• Compound Name: (3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-isocyano-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 140810826
• Molecular Formula: C24H22F2N4O5
• Molecular Weight: 484.46 g/mol
• Exact Mass: 484.16
• IUPAC Name: (3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-isocyano-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: [C-]#[N+]c1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)[nH]c2ccc(-c3c(F)cc(N4CCOCC4)cc3F)nc12
• InChI: InChI=1S/C24H22F2N4O5/c1-27-21-20-16(29-24(21)35-18-11-34-22-17(31)10-33-23(18)22)3-2-15(28-20)19-13(25)8-12(9-14(19)26)30-4-6-32-7-5-30/h2-3,8-9,17-18,22-23,29,31H,4-7,10-11H2/t17-,18-,22-,23-/m1/s1
• InChIKey: KBWAWOXCXOHJSE-DPZOUVDISA-N
• XLogP: 2.80
• TPSA: 93.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.46
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-isocyano-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The IUPAC name of (3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-isocyano-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 140810826) is (3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-isocyano-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

What is the SMILES notation for (3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-isocyano-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The canonical SMILES for (3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-isocyano-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is [C-]#[N+]c1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)[nH]c2ccc(-c3c(F)cc(N4CCOCC4)cc3F)nc12.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-isocyano-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The InChIKey is KBWAWOXCXOHJSE-DPZOUVDISA-N. The full InChI is InChI=1S/C24H22F2N4O5/c1-27-21-20-16(29-24(21)35-18-11-34-22-17(31)10-33-23(18)22)3-2-15(28-20)19-13(25)8-12(9-14(19)26)30-4-6-32-7-5-30/h2-3,8-9,17-18,22-23,29,31H,4-7,10-11H2/t17-,18-,22-,23-/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-isocyano-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

(3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-isocyano-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 484.46 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-isocyano-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 140810826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).