2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-methoxy-1H-benzimidazole

C24H20ClFN4O3 — CID 24951647

IUPAC2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(COc3cc(F)c(Cc4c[nH]c5ncc(Cl)cc45)cc3OC)[nH]c2c1
InChIInChI=1S/C24H20ClFN4O3/c1-31-16-3-4-19-20(8-16)30-23(29-19)12-33-22-9-18(26)13(6-21(22)32-2)5-14-10-27-24-17(14)7-15(25)11-28-24/h3-4,6-11H,5,12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyIQUYMBZTVWNOIE-UHFFFAOYSA-N
MW466.90 g/mol
LogP5.42
Rot. Bonds7

About 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-methoxy-1H-benzimidazole

2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-methoxy-1H-benzimidazole (PubChem CID 24951647) has the molecular formula C24H20ClFN4O3 and a molecular weight of 466.90 g/mol. Its IUPAC name is 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-methoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-methoxy-1H-benzimidazole
PubChem CID24951647
Molecular FormulaC24H20ClFN4O3
Molecular Weight466.90 g/mol
Exact Mass466.12
IUPAC Name2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(COc3cc(F)c(Cc4c[nH]c5ncc(Cl)cc45)cc3OC)[nH]c2c1
InChIInChI=1S/C24H20ClFN4O3/c1-31-16-3-4-19-20(8-16)30-23(29-19)12-33-22-9-18(26)13(6-21(22)32-2)5-14-10-27-24-17(14)7-15(25)11-28-24/h3-4,6-11H,5,12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyIQUYMBZTVWNOIE-UHFFFAOYSA-N
XLogP5.42
TPSA85.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.90
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-methoxy-1H-benzimidazole?
The IUPAC name of 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-methoxy-1H-benzimidazole (CID 24951647) is 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-methoxy-1H-benzimidazole.
What is the SMILES notation for 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-methoxy-1H-benzimidazole?
The canonical SMILES for 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-methoxy-1H-benzimidazole is COc1ccc2nc(COc3cc(F)c(Cc4c[nH]c5ncc(Cl)cc45)cc3OC)[nH]c2c1.
What is the InChIKey of 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-methoxy-1H-benzimidazole?
The InChIKey is IQUYMBZTVWNOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O3/c1-31-16-3-4-19-20(8-16)30-23(29-19)12-33-22-9-18(26)13(6-21(22)32-2)5-14-10-27-24-17(14)7-15(25)11-28-24/h3-4,6-11H,5,12H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-methoxy-1H-benzimidazole?
2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-methoxy-1H-benzimidazole has a molecular weight of 466.90 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-6-methoxy-1H-benzimidazole is sourced from PubChem (CID 24951647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).