(3R,6R,6aR)-6-[[5-[4-[4-[4-(2-hydroxy-2-methylpropyl)pyrazol-1-yl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane

C34H38N4O5 — CID 144691061

IUPAC(3R,6R,6aR)-6-[[5-[4-[4-[4-(2-hydroxy-2-methylpropyl)pyrazol-1-yl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane
SMILESCC.CC(C)(O)Cc1cnn(-c2ccc(-c3ccc(-c4ccc5[nH]c(O[C@@H]6COC7[C@H](O)CO[C@@H]76)cc5n4)cc3)cc2)c1
InChIInChI=1S/C32H32N4O5.C2H6/c1-32(2,38)14-19-15-33-36(16-19)23-9-7-21(8-10-23)20-3-5-22(6-4-20)24-11-12-25-26(34-24)13-29(35-25)41-28-18-40-30-27(37)17-39-31(28)30;1-2/h3-13,15-16,27-28,30-31,35,37-38H,14,17-18H2,1-2H3;1-2H3/t27-,28-,30?,31-;/m1./s1
InChIKeyNKVKXARHGLPRPD-KRKKRHIZSA-N
MW582.70 g/mol
LogP5.33
Rot. Bonds7

About (3R,6R,6aR)-6-[[5-[4-[4-[4-(2-hydroxy-2-methylpropyl)pyrazol-1-yl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane

(3R,6R,6aR)-6-[[5-[4-[4-[4-(2-hydroxy-2-methylpropyl)pyrazol-1-yl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane (PubChem CID 144691061) has the molecular formula C34H38N4O5 and a molecular weight of 582.70 g/mol. Its IUPAC name is (3R,6R,6aR)-6-[[5-[4-[4-[4-(2-hydroxy-2-methylpropyl)pyrazol-1-yl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane.

Molecular Properties

Compound Name(3R,6R,6aR)-6-[[5-[4-[4-[4-(2-hydroxy-2-methylpropyl)pyrazol-1-yl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane
PubChem CID144691061
Molecular FormulaC34H38N4O5
Molecular Weight582.70 g/mol
Exact Mass582.28
IUPAC Name(3R,6R,6aR)-6-[[5-[4-[4-[4-(2-hydroxy-2-methylpropyl)pyrazol-1-yl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane
SMILESCC.CC(C)(O)Cc1cnn(-c2ccc(-c3ccc(-c4ccc5[nH]c(O[C@@H]6COC7[C@H](O)CO[C@@H]76)cc5n4)cc3)cc2)c1
InChIInChI=1S/C32H32N4O5.C2H6/c1-32(2,38)14-19-15-33-36(16-19)23-9-7-21(8-10-23)20-3-5-22(6-4-20)24-11-12-25-26(34-24)13-29(35-25)41-28-18-40-30-27(37)17-39-31(28)30;1-2/h3-13,15-16,27-28,30-31,35,37-38H,14,17-18H2,1-2H3;1-2H3/t27-,28-,30?,31-;/m1./s1
InChIKeyNKVKXARHGLPRPD-KRKKRHIZSA-N
XLogP5.33
TPSA114.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethane;methyl 2-[1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]pyrazol-4-yl]acetate
CID 144691092
1-[1-[4-[4-[2-[[(3R)-2,3,3a,5,6,7,8,8a-octahydrofuro[3,2-b]oxepin-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]pyrazol-4-yl]-2-methylpropan-2-ol
CID 163676302
(3R)-1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol
CID 118629621
(3R,6R,6aR)-6-[[5-[4-(4-aminophenyl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane;methylsulfinylmethane
CID 145024035
6-[[6-chloro-5-[4-[4-(1-hydroxypropan-2-yloxy)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 166813384
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 176679108
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
(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-[[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
(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
(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
2,2,2-trifluoroethyl 2-[1-[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]piperidin-4-yl]acetate
CID 161438048

Frequently Asked Questions

What is the IUPAC name of (3R,6R,6aR)-6-[[5-[4-[4-[4-(2-hydroxy-2-methylpropyl)pyrazol-1-yl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane?
The IUPAC name of (3R,6R,6aR)-6-[[5-[4-[4-[4-(2-hydroxy-2-methylpropyl)pyrazol-1-yl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane (CID 144691061) is (3R,6R,6aR)-6-[[5-[4-[4-[4-(2-hydroxy-2-methylpropyl)pyrazol-1-yl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane.
What is the SMILES notation for (3R,6R,6aR)-6-[[5-[4-[4-[4-(2-hydroxy-2-methylpropyl)pyrazol-1-yl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane?
The canonical SMILES for (3R,6R,6aR)-6-[[5-[4-[4-[4-(2-hydroxy-2-methylpropyl)pyrazol-1-yl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane is CC.CC(C)(O)Cc1cnn(-c2ccc(-c3ccc(-c4ccc5[nH]c(O[C@@H]6COC7[C@H](O)CO[C@@H]76)cc5n4)cc3)cc2)c1.
What is the InChIKey of (3R,6R,6aR)-6-[[5-[4-[4-[4-(2-hydroxy-2-methylpropyl)pyrazol-1-yl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane?
The InChIKey is NKVKXARHGLPRPD-KRKKRHIZSA-N. The full InChI is InChI=1S/C32H32N4O5.C2H6/c1-32(2,38)14-19-15-33-36(16-19)23-9-7-21(8-10-23)20-3-5-22(6-4-20)24-11-12-25-26(34-24)13-29(35-25)41-28-18-40-30-27(37)17-39-31(28)30;1-2/h3-13,15-16,27-28,30-31,35,37-38H,14,17-18H2,1-2H3;1-2H3/t27-,28-,30?,31-;/m1./s1.
What are the key properties of (3R,6R,6aR)-6-[[5-[4-[4-[4-(2-hydroxy-2-methylpropyl)pyrazol-1-yl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane?
(3R,6R,6aR)-6-[[5-[4-[4-[4-(2-hydroxy-2-methylpropyl)pyrazol-1-yl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane has a molecular weight of 582.70 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,6aR)-6-[[5-[4-[4-[4-(2-hydroxy-2-methylpropyl)pyrazol-1-yl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane is sourced from PubChem (CID 144691061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).