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

C23H16Cl3FN4O2 — CID 24952009

IUPAC5,6-dichloro-2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-1H-benzimidazole
SMILESCOc1cc(Cc2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C23H16Cl3FN4O2/c1-32-20-3-11(2-12-8-28-23-14(12)4-13(24)9-29-23)17(27)7-21(20)33-10-22-30-18-5-15(25)16(26)6-19(18)31-22/h3-9H,2,10H2,1H3,(H,28,29)(H,30,31)
InChIKeyIADMKEYEZLWUCG-UHFFFAOYSA-N
MW505.76 g/mol
LogP6.72
Rot. Bonds6

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

5,6-dichloro-2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-1H-benzimidazole (PubChem CID 24952009) has the molecular formula C23H16Cl3FN4O2 and a molecular weight of 505.76 g/mol. Its IUPAC name is 5,6-dichloro-2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name5,6-dichloro-2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-1H-benzimidazole
PubChem CID24952009
Molecular FormulaC23H16Cl3FN4O2
Molecular Weight505.76 g/mol
Exact Mass504.03
IUPAC Name5,6-dichloro-2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-1H-benzimidazole
SMILESCOc1cc(Cc2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C23H16Cl3FN4O2/c1-32-20-3-11(2-12-8-28-23-14(12)4-13(24)9-29-23)17(27)7-21(20)33-10-22-30-18-5-15(25)16(26)6-19(18)31-22/h3-9H,2,10H2,1H3,(H,28,29)(H,30,31)
InChIKeyIADMKEYEZLWUCG-UHFFFAOYSA-N
XLogP6.72
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.76
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-1H-benzimidazole?
The IUPAC name of 5,6-dichloro-2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-1H-benzimidazole (CID 24952009) is 5,6-dichloro-2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-1H-benzimidazole.
What is the SMILES notation for 5,6-dichloro-2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-1H-benzimidazole?
The canonical SMILES for 5,6-dichloro-2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-1H-benzimidazole is COc1cc(Cc2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1nc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of 5,6-dichloro-2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-1H-benzimidazole?
The InChIKey is IADMKEYEZLWUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl3FN4O2/c1-32-20-3-11(2-12-8-28-23-14(12)4-13(24)9-29-23)17(27)7-21(20)33-10-22-30-18-5-15(25)16(26)6-19(18)31-22/h3-9H,2,10H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 5,6-dichloro-2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-1H-benzimidazole?
5,6-dichloro-2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-1H-benzimidazole has a molecular weight of 505.76 g/mol, XLogP of 6.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-1H-benzimidazole is sourced from PubChem (CID 24952009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).