6-chloro-N-ethyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine

C16H23ClF3N3OSi — CID 142436014

IUPAC6-chloro-N-ethyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
SMILESCCNc1cc(Cl)nc2c1c(C(F)(F)F)cn2COCC[Si](C)(C)C
InChIInChI=1S/C16H23ClF3N3OSi/c1-5-21-12-8-13(17)22-15-14(12)11(16(18,19)20)9-23(15)10-24-6-7-25(2,3)4/h8-9H,5-7,10H2,1-4H3,(H,21,22)
InChIKeyACUIBCQQKHSGRK-UHFFFAOYSA-N
MW393.91 g/mol
LogP5.45
Rot. Bonds7

About 6-chloro-N-ethyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine

6-chloro-N-ethyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 142436014) has the molecular formula C16H23ClF3N3OSi and a molecular weight of 393.91 g/mol. Its IUPAC name is 6-chloro-N-ethyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound Name6-chloro-N-ethyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
PubChem CID142436014
Molecular FormulaC16H23ClF3N3OSi
Molecular Weight393.91 g/mol
Exact Mass393.13
IUPAC Name6-chloro-N-ethyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
SMILESCCNc1cc(Cl)nc2c1c(C(F)(F)F)cn2COCC[Si](C)(C)C
InChIInChI=1S/C16H23ClF3N3OSi/c1-5-21-12-8-13(17)22-15-14(12)11(16(18,19)20)9-23(15)10-24-6-7-25(2,3)4/h8-9H,5-7,10H2,1-4H3,(H,21,22)
InChIKeyACUIBCQQKHSGRK-UHFFFAOYSA-N
XLogP5.45
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.91
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-ethyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of 6-chloro-N-ethyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine (CID 142436014) is 6-chloro-N-ethyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for 6-chloro-N-ethyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for 6-chloro-N-ethyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine is CCNc1cc(Cl)nc2c1c(C(F)(F)F)cn2COCC[Si](C)(C)C.
What is the InChIKey of 6-chloro-N-ethyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is ACUIBCQQKHSGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClF3N3OSi/c1-5-21-12-8-13(17)22-15-14(12)11(16(18,19)20)9-23(15)10-24-6-7-25(2,3)4/h8-9H,5-7,10H2,1-4H3,(H,21,22).
What are the key properties of 6-chloro-N-ethyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
6-chloro-N-ethyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 393.91 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-ethyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 142436014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).