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

C28H27FN2O6 — CID 130378335

IUPAC(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCOCCOc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)cc1
InChIInChI=1S/C28H27FN2O6/c1-33-10-11-34-19-8-6-17(7-9-19)16-2-4-18(5-3-16)26-20(29)12-21-22(31-26)13-25(30-21)37-24-15-36-27-23(32)14-35-28(24)27/h2-9,12-13,23-24,27-28,30,32H,10-11,14-15H2,1H3/t23-,24-,27-,28-/m1/s1
InChIKeyHUKKVNABBDLSAP-NFFAYCCRSA-N
MW506.53 g/mol
LogP3.97
Rot. Bonds8

About (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-(2-methoxyethoxy)phenyl]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-(2-methoxyethoxy)phenyl]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 130378335) has the molecular formula C28H27FN2O6 and a molecular weight of 506.53 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-(2-methoxyethoxy)phenyl]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-(2-methoxyethoxy)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID130378335
Molecular FormulaC28H27FN2O6
Molecular Weight506.53 g/mol
Exact Mass506.19
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCOCCOc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)cc1
InChIInChI=1S/C28H27FN2O6/c1-33-10-11-34-19-8-6-17(7-9-19)16-2-4-18(5-3-16)26-20(29)12-21-22(31-26)13-25(30-21)37-24-15-36-27-23(32)14-35-28(24)27/h2-9,12-13,23-24,27-28,30,32H,10-11,14-15H2,1H3/t23-,24-,27-,28-/m1/s1
InChIKeyHUKKVNABBDLSAP-NFFAYCCRSA-N
XLogP3.97
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-(2-methoxyethoxy)phenyl]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-(2-methoxyethoxy)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 130378335) is (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-(2-methoxyethoxy)phenyl]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-(2-methoxyethoxy)phenyl]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-(2-methoxyethoxy)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is COCCOc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)cc1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-(2-methoxyethoxy)phenyl]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 HUKKVNABBDLSAP-NFFAYCCRSA-N. The full InChI is InChI=1S/C28H27FN2O6/c1-33-10-11-34-19-8-6-17(7-9-19)16-2-4-18(5-3-16)26-20(29)12-21-22(31-26)13-25(30-21)37-24-15-36-27-23(32)14-35-28(24)27/h2-9,12-13,23-24,27-28,30,32H,10-11,14-15H2,1H3/t23-,24-,27-,28-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-(2-methoxyethoxy)phenyl]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-(2-methoxyethoxy)phenyl]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 506.53 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 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-(2-methoxyethoxy)phenyl]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 130378335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).