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

C25H24F2N2O6 — CID 118908750

IUPAC(3R,3aR,6R,6aR)-6-[[5-[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluoro-6-methoxyphenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCOc1cc(C2=CCOCC2)cc(F)c1-c1nc2cc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c2cc1F
InChIInChI=1S/C25H24F2N2O6/c1-31-19-7-13(12-2-4-32-5-3-12)6-14(26)22(19)23-15(27)8-16-17(29-23)9-21(28-16)35-20-11-34-24-18(30)10-33-25(20)24/h2,6-9,18,20,24-25,28,30H,3-5,10-11H2,1H3/t18-,20-,24-,25-/m1/s1
InChIKeyRYIHVUBTLKMNFU-ONCYQHJISA-N
MW486.47 g/mol
LogP3.23
Rot. Bonds5

About (3R,3aR,6R,6aR)-6-[[5-[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluoro-6-methoxyphenyl]-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-fluoro-6-methoxyphenyl]-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 118908750) has the molecular formula C25H24F2N2O6 and a molecular weight of 486.47 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[5-[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluoro-6-methoxyphenyl]-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-fluoro-6-methoxyphenyl]-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 CID118908750
Molecular FormulaC25H24F2N2O6
Molecular Weight486.47 g/mol
Exact Mass486.16
IUPAC Name(3R,3aR,6R,6aR)-6-[[5-[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluoro-6-methoxyphenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCOc1cc(C2=CCOCC2)cc(F)c1-c1nc2cc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c2cc1F
InChIInChI=1S/C25H24F2N2O6/c1-31-19-7-13(12-2-4-32-5-3-12)6-14(26)22(19)23-15(27)8-16-17(29-23)9-21(28-16)35-20-11-34-24-18(30)10-33-25(20)24/h2,6-9,18,20,24-25,28,30H,3-5,10-11H2,1H3/t18-,20-,24-,25-/m1/s1
InChIKeyRYIHVUBTLKMNFU-ONCYQHJISA-N
XLogP3.23
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,3aR,6R,6aR)-6-[[5-[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluoro-6-methoxyphenyl]-6-fluoro-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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Related Compounds

1-[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]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
CID 118908652
(3R,3aR,6R,6aR)-6-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-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 118908956
(3R,4S,6R)-6-[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]oxane-3,4-diol
CID 118908657
1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
CID 118908934
(3R,3aR,6R)-6-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 145024160
(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxyphenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 146258045
(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]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 130378318
(3R,3aR,6R,6aR)-6-[[5-[4-[4-(N,S-dimethylsulfonimidoyl)phenyl]phenyl]-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 118908488
(3S,6R,6aS)-6-[[5-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol
CID 145024407
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
(6R,6aR)-6-[[5-[4-[4-[2-(dimethylamino)ethoxy]phenyl]phenyl]-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 163435288
(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-(methylsulfanylamino)cyclohexyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 130378330

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[5-[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluoro-6-methoxyphenyl]-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-fluoro-6-methoxyphenyl]-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 118908750) is (3R,3aR,6R,6aR)-6-[[5-[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluoro-6-methoxyphenyl]-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-fluoro-6-methoxyphenyl]-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-fluoro-6-methoxyphenyl]-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 COc1cc(C2=CCOCC2)cc(F)c1-c1nc2cc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c2cc1F.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[5-[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluoro-6-methoxyphenyl]-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 RYIHVUBTLKMNFU-ONCYQHJISA-N. The full InChI is InChI=1S/C25H24F2N2O6/c1-31-19-7-13(12-2-4-32-5-3-12)6-14(26)22(19)23-15(27)8-16-17(29-23)9-21(28-16)35-20-11-34-24-18(30)10-33-25(20)24/h2,6-9,18,20,24-25,28,30H,3-5,10-11H2,1H3/t18-,20-,24-,25-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[5-[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluoro-6-methoxyphenyl]-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-fluoro-6-methoxyphenyl]-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 486.47 g/mol, XLogP of 3.23, 5 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-[[5-[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluoro-6-methoxyphenyl]-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 118908750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).