3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine

C22H15BrF2N4O — CID 24956294

IUPAC3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine
SMILESFc1cc(OCc2nc3ccccc3[nH]2)c(F)cc1Cc1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C22H15BrF2N4O/c23-14-7-15-13(9-26-22(15)27-10-14)5-12-6-17(25)20(8-16(12)24)30-11-21-28-18-3-1-2-4-19(18)29-21/h1-4,6-10H,5,11H2,(H,26,27)(H,28,29)
InChIKeyWVCOPKJNWQZTKP-UHFFFAOYSA-N
MW469.29 g/mol
LogP5.65
Rot. Bonds5

About 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine

3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine (PubChem CID 24956294) has the molecular formula C22H15BrF2N4O and a molecular weight of 469.29 g/mol. Its IUPAC name is 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine
PubChem CID24956294
Molecular FormulaC22H15BrF2N4O
Molecular Weight469.29 g/mol
Exact Mass468.04
IUPAC Name3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine
SMILESFc1cc(OCc2nc3ccccc3[nH]2)c(F)cc1Cc1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C22H15BrF2N4O/c23-14-7-15-13(9-26-22(15)27-10-14)5-12-6-17(25)20(8-16(12)24)30-11-21-28-18-3-1-2-4-19(18)29-21/h1-4,6-10H,5,11H2,(H,26,27)(H,28,29)
InChIKeyWVCOPKJNWQZTKP-UHFFFAOYSA-N
XLogP5.65
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.29
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine (CID 24956294) is 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine is Fc1cc(OCc2nc3ccccc3[nH]2)c(F)cc1Cc1c[nH]c2ncc(Br)cc12.
What is the InChIKey of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is WVCOPKJNWQZTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrF2N4O/c23-14-7-15-13(9-26-22(15)27-10-14)5-12-6-17(25)20(8-16(12)24)30-11-21-28-18-3-1-2-4-19(18)29-21/h1-4,6-10H,5,11H2,(H,26,27)(H,28,29).
What are the key properties of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine?
3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 469.29 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 24956294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).