(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[[oxo(diphenyl)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C37H30FN3O5S — CID 118908862

IUPAC(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[[oxo(diphenyl)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO=S(=Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H30FN3O5S/c38-29-19-30-31(20-34(39-30)46-33-22-45-36-32(42)21-44-37(33)36)40-35(29)25-13-11-23(12-14-25)24-15-17-26(18-16-24)41-47(43,27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-20,32-33,36-37,39,42H,21-22H2/t32-,33-,36-,37-/m1/s1
InChIKeyZAUFRRQNTNDNJX-JQNMBPESSA-N
MW647.73 g/mol
LogP7.16
Rot. Bonds7

About (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[[oxo(diphenyl)-λ6-sulfanylidene]amino]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-[[oxo(diphenyl)-λ6-sulfanylidene]amino]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 118908862) has the molecular formula C37H30FN3O5S and a molecular weight of 647.73 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[[oxo(diphenyl)-λ6-sulfanylidene]amino]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-[[oxo(diphenyl)-λ6-sulfanylidene]amino]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 CID118908862
Molecular FormulaC37H30FN3O5S
Molecular Weight647.73 g/mol
Exact Mass647.19
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[[oxo(diphenyl)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO=S(=Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H30FN3O5S/c38-29-19-30-31(20-34(39-30)46-33-22-45-36-32(42)21-44-37(33)36)40-35(29)25-13-11-23(12-14-25)24-15-17-26(18-16-24)41-47(43,27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-20,32-33,36-37,39,42H,21-22H2/t32-,33-,36-,37-/m1/s1
InChIKeyZAUFRRQNTNDNJX-JQNMBPESSA-N
XLogP7.16
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.73
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[[oxo(diphenyl)-λ6-sulfanylidene]amino]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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Related Compounds

(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
(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,3aR,6R,6aR)-6-[[6-fluoro-5-[4-(5-methylsulfonyl-2-pyridinyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118908980
(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
[2-[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]cyclopropyl]-phenylmethanone
CID 118908881
(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
(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
2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
CID 118908635
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
(3aR,6aR)-6-[[5-[4-(4-amino-2-methylphenyl)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;methylsulfinylmethane
CID 145357586
methyl 2-[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]phenyl]cyclohexyl]acetate
CID 157353610

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[[oxo(diphenyl)-λ6-sulfanylidene]amino]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-[[oxo(diphenyl)-λ6-sulfanylidene]amino]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 118908862) is (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[[oxo(diphenyl)-λ6-sulfanylidene]amino]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-[[oxo(diphenyl)-λ6-sulfanylidene]amino]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-[[oxo(diphenyl)-λ6-sulfanylidene]amino]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 O=S(=Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)cc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[[oxo(diphenyl)-λ6-sulfanylidene]amino]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 ZAUFRRQNTNDNJX-JQNMBPESSA-N. The full InChI is InChI=1S/C37H30FN3O5S/c38-29-19-30-31(20-34(39-30)46-33-22-45-36-32(42)21-44-37(33)36)40-35(29)25-13-11-23(12-14-25)24-15-17-26(18-16-24)41-47(43,27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-20,32-33,36-37,39,42H,21-22H2/t32-,33-,36-,37-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[[oxo(diphenyl)-λ6-sulfanylidene]amino]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-[[oxo(diphenyl)-λ6-sulfanylidene]amino]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 647.73 g/mol, XLogP of 7.16, 7 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-[[oxo(diphenyl)-λ6-sulfanylidene]amino]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 118908862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).