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

C25H23ClFN5O4S — CID 24952731

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

2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide (PubChem CID 24952731) has the molecular formula C25H23ClFN5O4S and a molecular weight of 544.01 g/mol. Its IUPAC name is 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide.

Molecular Properties

• Compound Name: 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide
• PubChem CID: 24952731
• Molecular Formula: C25H23ClFN5O4S
• Molecular Weight: 544.01 g/mol
• Exact Mass: 543.11
• IUPAC Name: 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide
• SMILES: COc1cc(Cc2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1
• InChI: InChI=1S/C25H23ClFN5O4S/c1-32(2)37(33,34)17-4-5-20-21(9-17)31-24(30-20)13-36-23-10-19(27)14(7-22(23)35-3)6-15-11-28-25-18(15)8-16(26)12-29-25/h4-5,7-12H,6,13H2,1-3H3,(H,28,29)(H,30,31)
• InChIKey: XRTAFWJLMKRODI-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 113.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.01
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide?

The IUPAC name of 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide (CID 24952731) is 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide.

What is the SMILES notation for 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide?

The canonical SMILES for 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide is COc1cc(Cc2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1.

What is the InChIKey of 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide?

The InChIKey is XRTAFWJLMKRODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O4S/c1-32(2)37(33,34)17-4-5-20-21(9-17)31-24(30-20)13-36-23-10-19(27)14(7-22(23)35-3)6-15-11-28-25-18(15)8-16(26)12-29-25/h4-5,7-12H,6,13H2,1-3H3,(H,28,29)(H,30,31).

What are the key properties of 2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide?

2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide has a molecular weight of 544.01 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 24952731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).