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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Related Compounds

N-(3-chloro-1H-indol-7-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330186
6-Chloro-N-methyl-2-[4-[2-(4-morpholinyl)ethoxy]phenyl]-3H-imidazo[4,5-b]pyridin-7-amine
CID 10023121
1H-Pyrrolo[3,2-b]pyridine, 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methyl-
CID 11638731
3-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyridin-2-amine
CID 10316980
5-chloro-2-[[5-(2-chloro-4,5-dimethoxyphenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-1H-imidazo[4,5-b]pyridine
CID 137368571
2-[[5-(2-chloro-4,5-dimethoxyphenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-5-fluoro-1H-imidazo[4,5-b]pyridine
CID 137368580
1-[3-[4-[6-Chloro-3-(cyclopentylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 71575349
1-[3-[4-[6-Chloro-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 71575458
6-Chloro-3-[2-(4-fluorophenoxy)ethoxy]-2-phenyl-imidazo[1,2-a]pyridine
CID 137637246
6-(3-chloro-4-fluorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-methylimidazo[4,5-c]pyridin-2-amine
CID 155564784
5-chloro-2-[[5-(2-chloro-4-ethoxyphenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-1H-imidazo[4,5-b]pyridine
CID 137368907
US9650358, Example 120
CID 90413585

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).