4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-iodobenzonitrile

C25H18F2IN3O4 — CID 90064024

IUPAC4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-iodobenzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3c(F)cc4[nH]c(O[C@@H]5CO[C@H](CO)[C@H]5O)nc4c3F)cc2)c(I)c1
InChIInChI=1S/C25H18F2IN3O4/c26-16-8-18-23(31-25(30-18)35-20-11-34-19(10-32)24(20)33)22(27)21(16)14-4-2-13(3-5-14)15-6-1-12(9-29)7-17(15)28/h1-8,19-20,24,32-33H,10-11H2,(H,30,31)/t19-,20-,24-/m1/s1
InChIKeyVLVCFWUVSNAUPN-YOSAUDMPSA-N
MW589.34 g/mol
LogP4.15
Rot. Bonds5

About 4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-iodobenzonitrile

4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-iodobenzonitrile (PubChem CID 90064024) has the molecular formula C25H18F2IN3O4 and a molecular weight of 589.34 g/mol. Its IUPAC name is 4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-iodobenzonitrile.

Molecular Properties

Compound Name4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-iodobenzonitrile
PubChem CID90064024
Molecular FormulaC25H18F2IN3O4
Molecular Weight589.34 g/mol
Exact Mass589.03
IUPAC Name4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-iodobenzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3c(F)cc4[nH]c(O[C@@H]5CO[C@H](CO)[C@H]5O)nc4c3F)cc2)c(I)c1
InChIInChI=1S/C25H18F2IN3O4/c26-16-8-18-23(31-25(30-18)35-20-11-34-19(10-32)24(20)33)22(27)21(16)14-4-2-13(3-5-14)15-6-1-12(9-29)7-17(15)28/h1-8,19-20,24,32-33H,10-11H2,(H,30,31)/t19-,20-,24-/m1/s1
InChIKeyVLVCFWUVSNAUPN-YOSAUDMPSA-N
XLogP4.15
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.34
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-iodobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-iodobenzonitrile?
The IUPAC name of 4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-iodobenzonitrile (CID 90064024) is 4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-iodobenzonitrile.
What is the SMILES notation for 4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-iodobenzonitrile?
The canonical SMILES for 4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-iodobenzonitrile is N#Cc1ccc(-c2ccc(-c3c(F)cc4[nH]c(O[C@@H]5CO[C@H](CO)[C@H]5O)nc4c3F)cc2)c(I)c1.
What is the InChIKey of 4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-iodobenzonitrile?
The InChIKey is VLVCFWUVSNAUPN-YOSAUDMPSA-N. The full InChI is InChI=1S/C25H18F2IN3O4/c26-16-8-18-23(31-25(30-18)35-20-11-34-19(10-32)24(20)33)22(27)21(16)14-4-2-13(3-5-14)15-6-1-12(9-29)7-17(15)28/h1-8,19-20,24,32-33H,10-11H2,(H,30,31)/t19-,20-,24-/m1/s1.
What are the key properties of 4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-iodobenzonitrile?
4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-iodobenzonitrile has a molecular weight of 589.34 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-3-iodobenzonitrile is sourced from PubChem (CID 90064024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).