1-[4-[2-[[(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]pyrrolidin-3-ol

C23H24FN3O5 — CID 145024049

About 1-[4-[2-[[(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]pyrrolidin-3-ol

1-[4-[2-[[(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]pyrrolidin-3-ol (PubChem CID 145024049) has the molecular formula C23H24FN3O5 and a molecular weight of 441.46 g/mol. Its IUPAC name is 1-[4-[2-[[(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]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 1-[4-[2-[[(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]pyrrolidin-3-ol
• PubChem CID: 145024049
• Molecular Formula: C23H24FN3O5
• Molecular Weight: 441.46 g/mol
• Exact Mass: 441.17
• IUPAC Name: 1-[4-[2-[[(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]pyrrolidin-3-ol
• SMILES: OC1CCN(c2ccc(-c3nc4cc(OC5COC6C(O)CO[C@H]56)[nH]c4cc3F)cc2)C1
• InChI: InChI=1S/C23H24FN3O5/c24-15-7-16-17(8-20(25-16)32-19-11-31-22-18(29)10-30-23(19)22)26-21(15)12-1-3-13(4-2-12)27-6-5-14(28)9-27/h1-4,7-8,14,18-19,22-23,25,28-29H,5-6,9-11H2/t14?,18?,19?,22?,23-/m1/s1
• InChIKey: WISWAUGIZDXEAJ-OJAIQOJNSA-N
• XLogP: 1.85
• TPSA: 100.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.46
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[(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]pyrrolidin-3-ol?

The IUPAC name of 1-[4-[2-[[(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]pyrrolidin-3-ol (CID 145024049) is 1-[4-[2-[[(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]pyrrolidin-3-ol.

What is the SMILES notation for 1-[4-[2-[[(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]pyrrolidin-3-ol?

The canonical SMILES for 1-[4-[2-[[(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]pyrrolidin-3-ol is OC1CCN(c2ccc(-c3nc4cc(OC5COC6C(O)CO[C@H]56)[nH]c4cc3F)cc2)C1.

What is the InChIKey of 1-[4-[2-[[(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]pyrrolidin-3-ol?

The InChIKey is WISWAUGIZDXEAJ-OJAIQOJNSA-N. The full InChI is InChI=1S/C23H24FN3O5/c24-15-7-16-17(8-20(25-16)32-19-11-31-22-18(29)10-30-23(19)22)26-21(15)12-1-3-13(4-2-12)27-6-5-14(28)9-27/h1-4,7-8,14,18-19,22-23,25,28-29H,5-6,9-11H2/t14?,18?,19?,22?,23-/m1/s1.

What are the key properties of 1-[4-[2-[[(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]pyrrolidin-3-ol?

1-[4-[2-[[(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]pyrrolidin-3-ol has a molecular weight of 441.46 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[(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]pyrrolidin-3-ol is sourced from PubChem (CID 145024049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).