(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxyphenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C29H27F2N3O5 — CID 146258045

About (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxyphenyl]phenyl]-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-[[6-fluoro-5-[4-[4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxyphenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 146258045) has the molecular formula C29H27F2N3O5 and a molecular weight of 535.55 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxyphenyl]phenyl]-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-[[6-fluoro-5-[4-[4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxyphenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 146258045
• Molecular Formula: C29H27F2N3O5
• Molecular Weight: 535.55 g/mol
• Exact Mass: 535.19
• IUPAC Name: (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxyphenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1cc2nc(-c3ccc(-c4ccc(O[C@@H]5CNC[C@H]5F)cc4)cc3)c(F)cc2[nH]1
• InChI: InChI=1S/C29H27F2N3O5/c30-19-9-21-22(10-26(33-21)39-25-14-37-28-23(35)13-36-29(25)28)34-27(19)17-3-1-15(2-4-17)16-5-7-18(8-6-16)38-24-12-32-11-20(24)31/h1-10,20,23-25,28-29,32-33,35H,11-14H2/t20-,23-,24-,25-,28-,29-/m1/s1
• InChIKey: CTEAZNZCPCZJSJ-PTFBHZDXSA-N
• XLogP: 3.63
• TPSA: 97.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.55
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxyphenyl]phenyl]-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-[[6-fluoro-5-[4-[4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxyphenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 146258045) is (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxyphenyl]phenyl]-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-[[6-fluoro-5-[4-[4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxyphenyl]phenyl]-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-[[6-fluoro-5-[4-[4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxyphenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1cc2nc(-c3ccc(-c4ccc(O[C@@H]5CNC[C@H]5F)cc4)cc3)c(F)cc2[nH]1.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxyphenyl]phenyl]-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 CTEAZNZCPCZJSJ-PTFBHZDXSA-N. The full InChI is InChI=1S/C29H27F2N3O5/c30-19-9-21-22(10-26(33-21)39-25-14-37-28-23(35)13-36-29(25)28)34-27(19)17-3-1-15(2-4-17)16-5-7-18(8-6-16)38-24-12-32-11-20(24)31/h1-10,20,23-25,28-29,32-33,35H,11-14H2/t20-,23-,24-,25-,28-,29-/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxyphenyl]phenyl]-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-[[6-fluoro-5-[4-[4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxyphenyl]phenyl]-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 535.55 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxyphenyl]phenyl]-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 146258045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).