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

C18H27ClF3N3OSi — CID 154698214

IUPAC6-chloro-N-(2-methylpropyl)-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
SMILESCC(C)CNc1cc(Cl)nc2c1c(C(F)(F)F)cn2COCC[Si](C)(C)C
InChIInChI=1S/C18H27ClF3N3OSi/c1-12(2)9-23-14-8-15(19)24-17-16(14)13(18(20,21)22)10-25(17)11-26-6-7-27(3,4)5/h8,10,12H,6-7,9,11H2,1-5H3,(H,23,24)
InChIKeyBZPJZEGMDYLCIU-UHFFFAOYSA-N
MW421.97 g/mol
LogP6.09
Rot. Bonds8

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

6-chloro-N-(2-methylpropyl)-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 154698214) has the molecular formula C18H27ClF3N3OSi and a molecular weight of 421.97 g/mol. Its IUPAC name is 6-chloro-N-(2-methylpropyl)-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(2-methylpropyl)-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
PubChem CID154698214
Molecular FormulaC18H27ClF3N3OSi
Molecular Weight421.97 g/mol
Exact Mass421.16
IUPAC Name6-chloro-N-(2-methylpropyl)-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
SMILESCC(C)CNc1cc(Cl)nc2c1c(C(F)(F)F)cn2COCC[Si](C)(C)C
InChIInChI=1S/C18H27ClF3N3OSi/c1-12(2)9-23-14-8-15(19)24-17-16(14)13(18(20,21)22)10-25(17)11-26-6-7-27(3,4)5/h8,10,12H,6-7,9,11H2,1-5H3,(H,23,24)
InChIKeyBZPJZEGMDYLCIU-UHFFFAOYSA-N
XLogP6.09
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.97
LogP ≤ 56.09
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-(2-methylpropyl)-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of 6-chloro-N-(2-methylpropyl)-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine (CID 154698214) is 6-chloro-N-(2-methylpropyl)-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for 6-chloro-N-(2-methylpropyl)-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for 6-chloro-N-(2-methylpropyl)-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine is CC(C)CNc1cc(Cl)nc2c1c(C(F)(F)F)cn2COCC[Si](C)(C)C.
What is the InChIKey of 6-chloro-N-(2-methylpropyl)-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is BZPJZEGMDYLCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClF3N3OSi/c1-12(2)9-23-14-8-15(19)24-17-16(14)13(18(20,21)22)10-25(17)11-26-6-7-27(3,4)5/h8,10,12H,6-7,9,11H2,1-5H3,(H,23,24).
What are the key properties of 6-chloro-N-(2-methylpropyl)-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
6-chloro-N-(2-methylpropyl)-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 421.97 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-methylpropyl)-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 154698214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).