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

C24H21FN4O4S — CID 24957006

IUPAC3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(Cc2c[nH]c3ncc(S(C)(=O)=O)cc23)c(F)cc1OCc1nc2ccccc2[nH]1
InChIInChI=1S/C24H21FN4O4S/c1-32-21-8-14(7-15-11-26-24-17(15)9-16(12-27-24)34(2,30)31)18(25)10-22(21)33-13-23-28-19-5-3-4-6-20(19)29-23/h3-6,8-12H,7,13H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyLIQLUWVHJZYOJV-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.16
Rot. Bonds7

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

3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 24957006) has the molecular formula C24H21FN4O4S and a molecular weight of 480.52 g/mol. Its IUPAC name is 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine
PubChem CID24957006
Molecular FormulaC24H21FN4O4S
Molecular Weight480.52 g/mol
Exact Mass480.13
IUPAC Name3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(Cc2c[nH]c3ncc(S(C)(=O)=O)cc23)c(F)cc1OCc1nc2ccccc2[nH]1
InChIInChI=1S/C24H21FN4O4S/c1-32-21-8-14(7-15-11-26-24-17(15)9-16(12-27-24)34(2,30)31)18(25)10-22(21)33-13-23-28-19-5-3-4-6-20(19)29-23/h3-6,8-12H,7,13H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyLIQLUWVHJZYOJV-UHFFFAOYSA-N
XLogP4.16
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine (CID 24957006) is 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine is COc1cc(Cc2c[nH]c3ncc(S(C)(=O)=O)cc23)c(F)cc1OCc1nc2ccccc2[nH]1.
What is the InChIKey of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is LIQLUWVHJZYOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O4S/c1-32-21-8-14(7-15-11-26-24-17(15)9-16(12-27-24)34(2,30)31)18(25)10-22(21)33-13-23-28-19-5-3-4-6-20(19)29-23/h3-6,8-12H,7,13H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine?
3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 480.52 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 24957006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).