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

C26H18F3N3O4 — CID 118285513

IUPAC4-[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
SMILESN#Cc1ccc(-c2ccc(-c3c(F)cc4[nH]c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)nc4c3F)cc2)c(F)c1
InChIInChI=1S/C26H18F3N3O4/c27-16-7-12(9-30)1-6-15(16)13-2-4-14(5-3-13)21-17(28)8-18-23(22(21)29)32-26(31-18)36-20-11-35-24-19(33)10-34-25(20)24/h1-8,19-20,24-25,33H,10-11H2,(H,31,32)/t19-,20-,24-,25-/m1/s1
InChIKeyBCDKUICBAODDJH-GQUJEBGOSA-N
MW493.44 g/mol
LogP4.09
Rot. Bonds4

About 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

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 (PubChem CID 118285513) has the molecular formula C26H18F3N3O4 and a molecular weight of 493.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID118285513
Molecular FormulaC26H18F3N3O4
Molecular Weight493.44 g/mol
Exact Mass493.12
IUPAC Name4-[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
SMILESN#Cc1ccc(-c2ccc(-c3c(F)cc4[nH]c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)nc4c3F)cc2)c(F)c1
InChIInChI=1S/C26H18F3N3O4/c27-16-7-12(9-30)1-6-15(16)13-2-4-14(5-3-13)21-17(28)8-18-23(22(21)29)32-26(31-18)36-20-11-35-24-19(33)10-34-25(20)24/h1-8,19-20,24-25,33H,10-11H2,(H,31,32)/t19-,20-,24-,25-/m1/s1
InChIKeyBCDKUICBAODDJH-GQUJEBGOSA-N
XLogP4.09
TPSA100.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(-c2ccc(-c3c(F)cc4[nH]c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)nc4c3F)cc2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is BCDKUICBAODDJH-GQUJEBGOSA-N. The full InChI is InChI=1S/C26H18F3N3O4/c27-16-7-12(9-30)1-6-15(16)13-2-4-14(5-3-13)21-17(28)8-18-23(22(21)29)32-26(31-18)36-20-11-35-24-19(33)10-34-25(20)24/h1-8,19-20,24-25,33H,10-11H2,(H,31,32)/t19-,20-,24-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 493.44 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118285513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).