1-[3-[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]cyclohexa-1,5-dien-1-yl]phenoxy]pyrrolidin-1-yl]ethanone

C31H32FN3O6 — CID 130378424

About 1-[3-[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]cyclohexa-1,5-dien-1-yl]phenoxy]pyrrolidin-1-yl]ethanone

1-[3-[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]cyclohexa-1,5-dien-1-yl]phenoxy]pyrrolidin-1-yl]ethanone (PubChem CID 130378424) has the molecular formula C31H32FN3O6 and a molecular weight of 561.61 g/mol. Its IUPAC name is 1-[3-[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]cyclohexa-1,5-dien-1-yl]phenoxy]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[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]cyclohexa-1,5-dien-1-yl]phenoxy]pyrrolidin-1-yl]ethanone
• PubChem CID: 130378424
• Molecular Formula: C31H32FN3O6
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.23
• IUPAC Name: 1-[3-[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]cyclohexa-1,5-dien-1-yl]phenoxy]pyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(Oc2ccc(C3=CCC(c4nc5cc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4F)C=C3)cc2)C1
• InChI: InChI=1S/C31H32FN3O6/c1-17(36)35-11-10-22(14-35)40-21-8-6-19(7-9-21)18-2-4-20(5-3-18)29-23(32)12-24-25(34-29)13-28(33-24)41-27-16-39-30-26(37)15-38-31(27)30/h2-4,6-9,12-13,20,22,26-27,30-31,33,37H,5,10-11,14-16H2,1H3/t20?,22?,26-,27-,30-,31-/m1/s1
• InChIKey: GYRULGPNCBBWNQ-IMNQEASGSA-N
• XLogP: 3.73
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[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]cyclohexa-1,5-dien-1-yl]phenoxy]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[3-[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]cyclohexa-1,5-dien-1-yl]phenoxy]pyrrolidin-1-yl]ethanone (CID 130378424) is 1-[3-[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]cyclohexa-1,5-dien-1-yl]phenoxy]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[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]cyclohexa-1,5-dien-1-yl]phenoxy]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[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]cyclohexa-1,5-dien-1-yl]phenoxy]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(Oc2ccc(C3=CCC(c4nc5cc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4F)C=C3)cc2)C1.

What is the InChIKey of 1-[3-[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]cyclohexa-1,5-dien-1-yl]phenoxy]pyrrolidin-1-yl]ethanone?

The InChIKey is GYRULGPNCBBWNQ-IMNQEASGSA-N. The full InChI is InChI=1S/C31H32FN3O6/c1-17(36)35-11-10-22(14-35)40-21-8-6-19(7-9-21)18-2-4-20(5-3-18)29-23(32)12-24-25(34-29)13-28(33-24)41-27-16-39-30-26(37)15-38-31(27)30/h2-4,6-9,12-13,20,22,26-27,30-31,33,37H,5,10-11,14-16H2,1H3/t20?,22?,26-,27-,30-,31-/m1/s1.

What are the key properties of 1-[3-[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]cyclohexa-1,5-dien-1-yl]phenoxy]pyrrolidin-1-yl]ethanone?

1-[3-[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]cyclohexa-1,5-dien-1-yl]phenoxy]pyrrolidin-1-yl]ethanone has a molecular weight of 561.61 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[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]cyclohexa-1,5-dien-1-yl]phenoxy]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 130378424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).