5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

C31H29ClF3N3O3Si — CID 86676743

About 5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 86676743) has the molecular formula C31H29ClF3N3O3Si and a molecular weight of 612.12 g/mol. Its IUPAC name is 5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
• PubChem CID: 86676743
• Molecular Formula: C31H29ClF3N3O3Si
• Molecular Weight: 612.12 g/mol
• Exact Mass: 611.16
• IUPAC Name: 5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
• SMILES: C[Si](C)(C)CCOCn1ccc2c(Oc3cccc4c(C(=O)Nc5cccc(C(F)(F)F)c5)cccc34)cc(Cl)nc21
• InChI: InChI=1S/C31H29ClF3N3O3Si/c1-42(2,3)16-15-40-19-38-14-13-25-27(18-28(32)37-29(25)38)41-26-12-6-9-22-23(26)10-5-11-24(22)30(39)36-21-8-4-7-20(17-21)31(33,34)35/h4-14,17-18H,15-16,19H2,1-3H3,(H,36,39)
• InChIKey: BPRNECQJNHQHJA-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.12
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?

The IUPAC name of 5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 86676743) is 5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

What is the SMILES notation for 5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?

The canonical SMILES for 5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is C[Si](C)(C)CCOCn1ccc2c(Oc3cccc4c(C(=O)Nc5cccc(C(F)(F)F)c5)cccc34)cc(Cl)nc21.

What is the InChIKey of 5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?

The InChIKey is BPRNECQJNHQHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF3N3O3Si/c1-42(2,3)16-15-40-19-38-14-13-25-27(18-28(32)37-29(25)38)41-26-12-6-9-22-23(26)10-5-11-24(22)30(39)36-21-8-4-7-20(17-21)31(33,34)35/h4-14,17-18H,15-16,19H2,1-3H3,(H,36,39).

What are the key properties of 5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?

5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 612.12 g/mol, XLogP of 9.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 86676743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).