N-[6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-N',N'-dimethylethane-1,2-diamine

C18H28ClF3N4OSi — CID 154648529

About N-[6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-N',N'-dimethylethane-1,2-diamine

N-[6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 154648529) has the molecular formula C18H28ClF3N4OSi and a molecular weight of 436.98 g/mol. Its IUPAC name is N-[6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 154648529
• Molecular Formula: C18H28ClF3N4OSi
• Molecular Weight: 436.98 g/mol
• Exact Mass: 436.17
• IUPAC Name: N-[6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-N',N'-dimethylethane-1,2-diamine
• SMILES: CN(C)CCNc1cc(Cl)nc2c1c(C(F)(F)F)cn2COCC[Si](C)(C)C
• InChI: InChI=1S/C18H28ClF3N4OSi/c1-25(2)7-6-23-14-10-15(19)24-17-16(14)13(18(20,21)22)11-26(17)12-27-8-9-28(3,4)5/h10-11H,6-9,12H2,1-5H3,(H,23,24)
• InChIKey: SPGNWJFIUWHDCZ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.98
LogP ≤ 5	4.99
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 N-[6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-N',N'-dimethylethane-1,2-diamine (CID 154648529) is N-[6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1cc(Cl)nc2c1c(C(F)(F)F)cn2COCC[Si](C)(C)C.

What is the InChIKey of N-[6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is SPGNWJFIUWHDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClF3N4OSi/c1-25(2)7-6-23-14-10-15(19)24-17-16(14)13(18(20,21)22)11-26(17)12-27-8-9-28(3,4)5/h10-11H,6-9,12H2,1-5H3,(H,23,24).

What are the key properties of N-[6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-N',N'-dimethylethane-1,2-diamine?

N-[6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 436.98 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 154648529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).