(3R,3aR,6R,6aR)-6-[[5-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C26H28F2N4O6S — CID 118285564

IUPAC(3R,3aR,6R,6aR)-6-[[5-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO=S(=O)(C1CC1)N1CCN(c2ccc(-c3c(F)cc4[nH]c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)nc4c3F)cc2)CC1
InChIInChI=1S/C26H28F2N4O6S/c27-17-11-18-23(30-26(29-18)38-20-13-37-24-19(33)12-36-25(20)24)22(28)21(17)14-1-3-15(4-2-14)31-7-9-32(10-8-31)39(34,35)16-5-6-16/h1-4,11,16,19-20,24-25,33H,5-10,12-13H2,(H,29,30)/t19-,20-,24-,25-/m1/s1
InChIKeyCODIHMVXBAOOFK-GQUJEBGOSA-N
MW562.60 g/mol
LogP2.03
Rot. Bonds6

About (3R,3aR,6R,6aR)-6-[[5-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R,6aR)-6-[[5-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 118285564) has the molecular formula C26H28F2N4O6S and a molecular weight of 562.60 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[5-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-4,6-difluoro-1H-benzimidazol-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-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID118285564
Molecular FormulaC26H28F2N4O6S
Molecular Weight562.60 g/mol
Exact Mass562.17
IUPAC Name(3R,3aR,6R,6aR)-6-[[5-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO=S(=O)(C1CC1)N1CCN(c2ccc(-c3c(F)cc4[nH]c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)nc4c3F)cc2)CC1
InChIInChI=1S/C26H28F2N4O6S/c27-17-11-18-23(30-26(29-18)38-20-13-37-24-19(33)12-36-25(20)24)22(28)21(17)14-1-3-15(4-2-14)31-7-9-32(10-8-31)39(34,35)16-5-6-16/h1-4,11,16,19-20,24-25,33H,5-10,12-13H2,(H,29,30)/t19-,20-,24-,25-/m1/s1
InChIKeyCODIHMVXBAOOFK-GQUJEBGOSA-N
XLogP2.03
TPSA117.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.60
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,3aR,6R,6aR)-6-[[5-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,3aR,6S,6aR)-6-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118285495
(3R,3aR,6R,6aR)-6-[[5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118285572
[4-[4-[4,6-difluoro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 123620469
4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4,6-difluoro-1H-benzimidazol-5-yl]phenyl]-3-fluorobenzonitrile
CID 118285513
(3R,3aR,6R,6aR)-6-[(4,6-difluoro-5-methyl-1H-benzimidazol-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 139505054
2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazole
CID 139504643
(3R,3aS,6S,6aS)-6-[(6-chloro-4-fluoro-5-iodo-1H-benzimidazol-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118285496
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-benzimidazol-5-yl]phenyl]benzene-1,3-diol
CID 118640066
(3R,6R,6aR)-6-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144618756
(3aR,6aR)-6-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144618751
(3R,6R)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144691112
(2R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
CID 139505115

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[5-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-4,6-difluoro-1H-benzimidazol-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-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 118285564) is (3R,3aR,6R,6aR)-6-[[5-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-4,6-difluoro-1H-benzimidazol-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-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-4,6-difluoro-1H-benzimidazol-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-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is O=S(=O)(C1CC1)N1CCN(c2ccc(-c3c(F)cc4[nH]c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)nc4c3F)cc2)CC1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[5-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The InChIKey is CODIHMVXBAOOFK-GQUJEBGOSA-N. The full InChI is InChI=1S/C26H28F2N4O6S/c27-17-11-18-23(30-26(29-18)38-20-13-37-24-19(33)12-36-25(20)24)22(28)21(17)14-1-3-15(4-2-14)31-7-9-32(10-8-31)39(34,35)16-5-6-16/h1-4,11,16,19-20,24-25,33H,5-10,12-13H2,(H,29,30)/t19-,20-,24-,25-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[5-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
(3R,3aR,6R,6aR)-6-[[5-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 562.60 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-6-[[5-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 118285564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).