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

C25H22ClFN4O2 — CID 24952007

IUPAC2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-1-ethylbenzimidazole
SMILESCCn1c(COc2cc(F)c(Cc3c[nH]c4ncc(Cl)cc34)cc2OC)nc2ccccc21
InChIInChI=1S/C25H22ClFN4O2/c1-3-31-21-7-5-4-6-20(21)30-24(31)14-33-23-11-19(27)15(9-22(23)32-2)8-16-12-28-25-18(16)10-17(26)13-29-25/h4-7,9-13H,3,8,14H2,1-2H3,(H,28,29)
InChIKeyZNIRGYPVOXMLHO-UHFFFAOYSA-N
MW464.93 g/mol
LogP5.90
Rot. Bonds7

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

2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-1-ethylbenzimidazole (PubChem CID 24952007) has the molecular formula C25H22ClFN4O2 and a molecular weight of 464.93 g/mol. Its IUPAC name is 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-1-ethylbenzimidazole.

Molecular Properties

Compound Name2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-1-ethylbenzimidazole
PubChem CID24952007
Molecular FormulaC25H22ClFN4O2
Molecular Weight464.93 g/mol
Exact Mass464.14
IUPAC Name2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-1-ethylbenzimidazole
SMILESCCn1c(COc2cc(F)c(Cc3c[nH]c4ncc(Cl)cc34)cc2OC)nc2ccccc21
InChIInChI=1S/C25H22ClFN4O2/c1-3-31-21-7-5-4-6-20(21)30-24(31)14-33-23-11-19(27)15(9-22(23)32-2)8-16-12-28-25-18(16)10-17(26)13-29-25/h4-7,9-13H,3,8,14H2,1-2H3,(H,28,29)
InChIKeyZNIRGYPVOXMLHO-UHFFFAOYSA-N
XLogP5.90
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.93
LogP ≤ 55.90
H-Bond Donors ≤ 51
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]-1-ethylbenzimidazole?
The IUPAC name of 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-1-ethylbenzimidazole (CID 24952007) is 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-1-ethylbenzimidazole.
What is the SMILES notation for 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-1-ethylbenzimidazole?
The canonical SMILES for 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-1-ethylbenzimidazole is CCn1c(COc2cc(F)c(Cc3c[nH]c4ncc(Cl)cc34)cc2OC)nc2ccccc21.
What is the InChIKey of 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-1-ethylbenzimidazole?
The InChIKey is ZNIRGYPVOXMLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O2/c1-3-31-21-7-5-4-6-20(21)30-24(31)14-33-23-11-19(27)15(9-22(23)32-2)8-16-12-28-25-18(16)10-17(26)13-29-25/h4-7,9-13H,3,8,14H2,1-2H3,(H,28,29).
What are the key properties of 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-1-ethylbenzimidazole?
2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-1-ethylbenzimidazole has a molecular weight of 464.93 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 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]-1-ethylbenzimidazole is sourced from PubChem (CID 24952007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).