2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile

C26H21N3O4 — CID 118908635

About 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile

2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile (PubChem CID 118908635) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
• PubChem CID: 118908635
• Molecular Formula: C26H21N3O4
• Molecular Weight: 439.47 g/mol
• Exact Mass: 439.15
• IUPAC Name: 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
• SMILES: N#Cc1cc2[nH]c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)cc2nc1-c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C26H21N3O4/c27-12-18-10-19-20(11-23(28-19)33-22-14-32-25-21(30)13-31-26(22)25)29-24(18)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-11,21-22,25-26,28,30H,13-14H2/t21-,22-,25-,26-/m1/s1
• InChIKey: YYPBQPBZJAPFCO-SAZLYLDSSA-N
• XLogP: 3.67
• TPSA: 100.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.47
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile?

The IUPAC name of 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile (CID 118908635) is 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile.

What is the SMILES notation for 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile?

The canonical SMILES for 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile is N#Cc1cc2[nH]c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)cc2nc1-c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile?

The InChIKey is YYPBQPBZJAPFCO-SAZLYLDSSA-N. The full InChI is InChI=1S/C26H21N3O4/c27-12-18-10-19-20(11-23(28-19)33-22-14-32-25-21(30)13-31-26(22)25)29-24(18)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-11,21-22,25-26,28,30H,13-14H2/t21-,22-,25-,26-/m1/s1.

What are the key properties of 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile?

2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile has a molecular weight of 439.47 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile is sourced from PubChem (CID 118908635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).