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

C18H27ClF3N3OSi — CID 154698228

IUPACN-butyl-6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
SMILESCCCCNc1cc(Cl)nc2c1c(C(F)(F)F)cn2COCC[Si](C)(C)C
InChIInChI=1S/C18H27ClF3N3OSi/c1-5-6-7-23-14-10-15(19)24-17-16(14)13(18(20,21)22)11-25(17)12-26-8-9-27(2,3)4/h10-11H,5-9,12H2,1-4H3,(H,23,24)
InChIKeyZJXVPVMHKJEPIR-UHFFFAOYSA-N
MW421.97 g/mol
LogP6.23
Rot. Bonds9

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

N-butyl-6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 154698228) has the molecular formula C18H27ClF3N3OSi and a molecular weight of 421.97 g/mol. Its IUPAC name is N-butyl-6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-butyl-6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
PubChem CID154698228
Molecular FormulaC18H27ClF3N3OSi
Molecular Weight421.97 g/mol
Exact Mass421.16
IUPAC NameN-butyl-6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
SMILESCCCCNc1cc(Cl)nc2c1c(C(F)(F)F)cn2COCC[Si](C)(C)C
InChIInChI=1S/C18H27ClF3N3OSi/c1-5-6-7-23-14-10-15(19)24-17-16(14)13(18(20,21)22)11-25(17)12-26-8-9-27(2,3)4/h10-11H,5-9,12H2,1-4H3,(H,23,24)
InChIKeyZJXVPVMHKJEPIR-UHFFFAOYSA-N
XLogP6.23
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.97
LogP ≤ 56.23
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 N-butyl-6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of N-butyl-6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine (CID 154698228) is N-butyl-6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-butyl-6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for N-butyl-6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine is CCCCNc1cc(Cl)nc2c1c(C(F)(F)F)cn2COCC[Si](C)(C)C.
What is the InChIKey of N-butyl-6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is ZJXVPVMHKJEPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClF3N3OSi/c1-5-6-7-23-14-10-15(19)24-17-16(14)13(18(20,21)22)11-25(17)12-26-8-9-27(2,3)4/h10-11H,5-9,12H2,1-4H3,(H,23,24).
What are the key properties of N-butyl-6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
N-butyl-6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 421.97 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 154698228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).