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

C30H28FN3O5 — CID 130378261

About [4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-pyrrolidin-1-ylmethanone

[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 130378261) has the molecular formula C30H28FN3O5 and a molecular weight of 529.57 g/mol. Its IUPAC name is [4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-pyrrolidin-1-ylmethanone
• PubChem CID: 130378261
• Molecular Formula: C30H28FN3O5
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.20
• IUPAC Name: [4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-pyrrolidin-1-ylmethanone
• SMILES: O=C(c1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)cc1)N1CCCC1
• InChI: InChI=1S/C30H28FN3O5/c31-21-13-22-23(14-26(32-22)39-25-16-38-28-24(35)15-37-29(25)28)33-27(21)19-7-3-17(4-8-19)18-5-9-20(10-6-18)30(36)34-11-1-2-12-34/h3-10,13-14,24-25,28-29,32,35H,1-2,11-12,15-16H2/t24-,25-,28-,29-/m1/s1
• InChIKey: NYOZPLFVFYJSSE-WPUBFDFZSA-N
• XLogP: 4.18
• TPSA: 96.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-pyrrolidin-1-ylmethanone (CID 130378261) is [4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)cc1)N1CCCC1.

What is the InChIKey of [4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-pyrrolidin-1-ylmethanone?

The InChIKey is NYOZPLFVFYJSSE-WPUBFDFZSA-N. The full InChI is InChI=1S/C30H28FN3O5/c31-21-13-22-23(14-26(32-22)39-25-16-38-28-24(35)15-37-29(25)28)33-27(21)19-7-3-17(4-8-19)18-5-9-20(10-6-18)30(36)34-11-1-2-12-34/h3-10,13-14,24-25,28-29,32,35H,1-2,11-12,15-16H2/t24-,25-,28-,29-/m1/s1.

What are the key properties of [4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-pyrrolidin-1-ylmethanone?

[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 529.57 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 130378261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).