4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylic acid

C42H43F3N6O7SSi — CID 123246018

About 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylic acid

4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylic acid (PubChem CID 123246018) has the molecular formula C42H43F3N6O7SSi and a molecular weight of 860.99 g/mol. Its IUPAC name is 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylic acid
• PubChem CID: 123246018
• Molecular Formula: C42H43F3N6O7SSi
• Molecular Weight: 860.99 g/mol
• Exact Mass: 860.26
• IUPAC Name: 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylic acid
• SMILES: C[Si](C)(C)CCOCn1ccc2c(Oc3cccc4c(C(=O)Nc5cccc(C(F)(F)F)c5)cccc34)cc(Nc3ccc(S(=O)(=O)N4CCN(C(=O)O)CC4)cc3)nc21
• InChI: InChI=1S/C42H43F3N6O7SSi/c1-60(2,3)24-23-57-27-50-18-17-35-37(26-38(48-39(35)50)46-29-13-15-31(16-14-29)59(55,56)51-21-19-49(20-22-51)41(53)54)58-36-12-6-9-32-33(36)10-5-11-34(32)40(52)47-30-8-4-7-28(25-30)42(43,44)45/h4-18,25-26H,19-24,27H2,1-3H3,(H,46,48)(H,47,52)(H,53,54)
• InChIKey: DFPMNLBDYNOVAE-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 155.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.99
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylic acid?

The IUPAC name of 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylic acid (CID 123246018) is 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylic acid?

The canonical SMILES for 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylic acid is C[Si](C)(C)CCOCn1ccc2c(Oc3cccc4c(C(=O)Nc5cccc(C(F)(F)F)c5)cccc34)cc(Nc3ccc(S(=O)(=O)N4CCN(C(=O)O)CC4)cc3)nc21.

What is the InChIKey of 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylic acid?

The InChIKey is DFPMNLBDYNOVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43F3N6O7SSi/c1-60(2,3)24-23-57-27-50-18-17-35-37(26-38(48-39(35)50)46-29-13-15-31(16-14-29)59(55,56)51-21-19-49(20-22-51)41(53)54)58-36-12-6-9-32-33(36)10-5-11-34(32)40(52)47-30-8-4-7-28(25-30)42(43,44)45/h4-18,25-26H,19-24,27H2,1-3H3,(H,46,48)(H,47,52)(H,53,54).

What are the key properties of 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylic acid?

4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylic acid has a molecular weight of 860.99 g/mol, XLogP of 9.29, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylic acid is sourced from PubChem (CID 123246018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).