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

C23H18F2N4O3S — CID 24957003

IUPAC3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)c1cnc2[nH]cc(Cc3cc(F)c(OCc4nc5ccccc5[nH]4)cc3F)c2c1
InChIInChI=1S/C23H18F2N4O3S/c1-33(30,31)15-8-16-14(10-26-23(16)27-11-15)6-13-7-18(25)21(9-17(13)24)32-12-22-28-19-4-2-3-5-20(19)29-22/h2-5,7-11H,6,12H2,1H3,(H,26,27)(H,28,29)
InChIKeyCFNSLSIXXGDBJX-UHFFFAOYSA-N
MW468.49 g/mol
LogP4.29
Rot. Bonds6

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

3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 24957003) has the molecular formula C23H18F2N4O3S and a molecular weight of 468.49 g/mol. Its IUPAC name is 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine
PubChem CID24957003
Molecular FormulaC23H18F2N4O3S
Molecular Weight468.49 g/mol
Exact Mass468.11
IUPAC Name3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)c1cnc2[nH]cc(Cc3cc(F)c(OCc4nc5ccccc5[nH]4)cc3F)c2c1
InChIInChI=1S/C23H18F2N4O3S/c1-33(30,31)15-8-16-14(10-26-23(16)27-11-15)6-13-7-18(25)21(9-17(13)24)32-12-22-28-19-4-2-3-5-20(19)29-22/h2-5,7-11H,6,12H2,1H3,(H,26,27)(H,28,29)
InChIKeyCFNSLSIXXGDBJX-UHFFFAOYSA-N
XLogP4.29
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine (CID 24957003) is 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine is CS(=O)(=O)c1cnc2[nH]cc(Cc3cc(F)c(OCc4nc5ccccc5[nH]4)cc3F)c2c1.
What is the InChIKey of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is CFNSLSIXXGDBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O3S/c1-33(30,31)15-8-16-14(10-26-23(16)27-11-15)6-13-7-18(25)21(9-17(13)24)32-12-22-28-19-4-2-3-5-20(19)29-22/h2-5,7-11H,6,12H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine?
3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 468.49 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 24957003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).