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

C26H18ClF2N3O4 — CID 118908729

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

2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2,6-difluorophenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile (PubChem CID 118908729) has the molecular formula C26H18ClF2N3O4 and a molecular weight of 509.90 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]-6-chloro-5-[4-(2,6-difluorophenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-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]-6-chloro-5-[4-(2,6-difluorophenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
• PubChem CID: 118908729
• Molecular Formula: C26H18ClF2N3O4
• Molecular Weight: 509.90 g/mol
• Exact Mass: 509.10
• IUPAC Name: 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2,6-difluorophenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
• SMILES: N#Cc1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)[nH]c2cc(Cl)c(-c3ccc(-c4c(F)cccc4F)cc3)nc12
• InChI: InChI=1S/C26H18ClF2N3O4/c27-15-8-18-23(14(9-30)26(31-18)36-20-11-35-24-19(33)10-34-25(20)24)32-22(15)13-6-4-12(5-7-13)21-16(28)2-1-3-17(21)29/h1-8,19-20,24-25,31,33H,10-11H2/t19-,20-,24-,25-/m1/s1
• InChIKey: GRISSENICFDDEG-GQUJEBGOSA-N
• XLogP: 4.61
• TPSA: 100.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.90
LogP ≤ 5	4.61
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]-6-chloro-5-[4-(2,6-difluorophenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-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]-6-chloro-5-[4-(2,6-difluorophenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile (CID 118908729) is 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2,6-difluorophenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-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]-6-chloro-5-[4-(2,6-difluorophenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-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]-6-chloro-5-[4-(2,6-difluorophenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile is N#Cc1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)[nH]c2cc(Cl)c(-c3ccc(-c4c(F)cccc4F)cc3)nc12.

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]-6-chloro-5-[4-(2,6-difluorophenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile?

The InChIKey is GRISSENICFDDEG-GQUJEBGOSA-N. The full InChI is InChI=1S/C26H18ClF2N3O4/c27-15-8-18-23(14(9-30)26(31-18)36-20-11-35-24-19(33)10-34-25(20)24)32-22(15)13-6-4-12(5-7-13)21-16(28)2-1-3-17(21)29/h1-8,19-20,24-25,31,33H,10-11H2/t19-,20-,24-,25-/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]-6-chloro-5-[4-(2,6-difluorophenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile?

2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2,6-difluorophenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile has a molecular weight of 509.90 g/mol, XLogP of 4.61, 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]-6-chloro-5-[4-(2,6-difluorophenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 118908729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).