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

C20H29ClF3N3OSi — CID 154698229

IUPAC6-chloro-N-cyclohexyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
SMILESC[Si](C)(C)CCOCn1cc(C(F)(F)F)c2c(NC3CCCCC3)cc(Cl)nc21
InChIInChI=1S/C20H29ClF3N3OSi/c1-29(2,3)10-9-28-13-27-12-15(20(22,23)24)18-16(11-17(21)26-19(18)27)25-14-7-5-4-6-8-14/h11-12,14H,4-10,13H2,1-3H3,(H,25,26)
InChIKeyCWZGKPYVJYXSFQ-UHFFFAOYSA-N
MW448.01 g/mol
LogP6.77
Rot. Bonds7

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

6-chloro-N-cyclohexyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 154698229) has the molecular formula C20H29ClF3N3OSi and a molecular weight of 448.01 g/mol. Its IUPAC name is 6-chloro-N-cyclohexyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound Name6-chloro-N-cyclohexyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
PubChem CID154698229
Molecular FormulaC20H29ClF3N3OSi
Molecular Weight448.01 g/mol
Exact Mass447.17
IUPAC Name6-chloro-N-cyclohexyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
SMILESC[Si](C)(C)CCOCn1cc(C(F)(F)F)c2c(NC3CCCCC3)cc(Cl)nc21
InChIInChI=1S/C20H29ClF3N3OSi/c1-29(2,3)10-9-28-13-27-12-15(20(22,23)24)18-16(11-17(21)26-19(18)27)25-14-7-5-4-6-8-14/h11-12,14H,4-10,13H2,1-3H3,(H,25,26)
InChIKeyCWZGKPYVJYXSFQ-UHFFFAOYSA-N
XLogP6.77
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.01
LogP ≤ 56.77
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-cyclohexyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of 6-chloro-N-cyclohexyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine (CID 154698229) is 6-chloro-N-cyclohexyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for 6-chloro-N-cyclohexyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for 6-chloro-N-cyclohexyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine is C[Si](C)(C)CCOCn1cc(C(F)(F)F)c2c(NC3CCCCC3)cc(Cl)nc21.
What is the InChIKey of 6-chloro-N-cyclohexyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is CWZGKPYVJYXSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClF3N3OSi/c1-29(2,3)10-9-28-13-27-12-15(20(22,23)24)18-16(11-17(21)26-19(18)27)25-14-7-5-4-6-8-14/h11-12,14H,4-10,13H2,1-3H3,(H,25,26).
What are the key properties of 6-chloro-N-cyclohexyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
6-chloro-N-cyclohexyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 448.01 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-cyclohexyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 154698229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).