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

C24H21ClF2N4O5 — CID 118908502

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-(2,6-difluoro-4-morpholin-4-ylphenyl)-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-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile (PubChem CID 118908502) has the molecular formula C24H21ClF2N4O5 and a molecular weight of 518.90 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-(2,6-difluoro-4-morpholin-4-ylphenyl)-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-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
• PubChem CID: 118908502
• Molecular Formula: C24H21ClF2N4O5
• Molecular Weight: 518.90 g/mol
• Exact Mass: 518.12
• 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-(2,6-difluoro-4-morpholin-4-ylphenyl)-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(-c3c(F)cc(N4CCOCC4)cc3F)nc12
• InChI: InChI=1S/C24H21ClF2N4O5/c25-13-7-16-20(12(8-28)24(29-16)36-18-10-35-22-17(32)9-34-23(18)22)30-21(13)19-14(26)5-11(6-15(19)27)31-1-3-33-4-2-31/h5-7,17-18,22-23,29,32H,1-4,9-10H2/t17-,18-,22-,23-/m1/s1
• InChIKey: YITPUIPPIZEKHH-DPZOUVDISA-N
• XLogP: 2.78
• TPSA: 112.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.90
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(2,6-difluoro-4-morpholin-4-ylphenyl)-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-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile (CID 118908502) 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-(2,6-difluoro-4-morpholin-4-ylphenyl)-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-(2,6-difluoro-4-morpholin-4-ylphenyl)-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-(2,6-difluoro-4-morpholin-4-ylphenyl)-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(-c3c(F)cc(N4CCOCC4)cc3F)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-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile?

The InChIKey is YITPUIPPIZEKHH-DPZOUVDISA-N. The full InChI is InChI=1S/C24H21ClF2N4O5/c25-13-7-16-20(12(8-28)24(29-16)36-18-10-35-22-17(32)9-34-23(18)22)30-21(13)19-14(26)5-11(6-15(19)27)31-1-3-33-4-2-31/h5-7,17-18,22-23,29,32H,1-4,9-10H2/t17-,18-,22-,23-/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-(2,6-difluoro-4-morpholin-4-ylphenyl)-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-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile has a molecular weight of 518.90 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 118908502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).