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

C24H21F3N2O5 — CID 118908500

About (3R,3aR,6R,6aR)-6-[[5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-6-fluoro-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-[[5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 118908500) has the molecular formula C24H21F3N2O5 and a molecular weight of 474.44 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-6-fluoro-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-[[5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 118908500
• Molecular Formula: C24H21F3N2O5
• Molecular Weight: 474.44 g/mol
• Exact Mass: 474.14
• IUPAC Name: (3R,3aR,6R,6aR)-6-[[5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-6-fluoro-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(-c3c(F)cc(C4=CCOCC4)cc3F)c(F)cc2[nH]1
• InChI: InChI=1S/C24H21F3N2O5/c25-13-5-12(11-1-3-31-4-2-11)6-14(26)21(13)22-15(27)7-16-17(29-22)8-20(28-16)34-19-10-33-23-18(30)9-32-24(19)23/h1,5-8,18-19,23-24,28,30H,2-4,9-10H2/t18-,19-,23-,24-/m1/s1
• InChIKey: ITUYBGGLUQHONF-DJEYIWCMSA-N
• XLogP: 3.36
• TPSA: 85.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.44
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-6-fluoro-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-[[5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 118908500) is (3R,3aR,6R,6aR)-6-[[5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-6-fluoro-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-[[5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-6-fluoro-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-[[5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-6-fluoro-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(-c3c(F)cc(C4=CCOCC4)cc3F)c(F)cc2[nH]1.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[[5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-6-fluoro-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 ITUYBGGLUQHONF-DJEYIWCMSA-N. The full InChI is InChI=1S/C24H21F3N2O5/c25-13-5-12(11-1-3-31-4-2-11)6-14(26)21(13)22-15(27)7-16-17(29-22)8-20(28-16)34-19-10-33-23-18(30)9-32-24(19)23/h1,5-8,18-19,23-24,28,30H,2-4,9-10H2/t18-,19-,23-,24-/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[[5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-6-fluoro-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-[[5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-6-fluoro-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 474.44 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-6-[[5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-6-fluoro-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 118908500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).