1-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

C21H24BrF3N4OSi — CID 170693188

IUPAC1-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)[Si](C)(C)n1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c2nc(Br)ccc21
InChIInChI=1S/C21H24BrF3N4OSi/c1-20(2,3)31(4,5)29-12-15(18-16(29)10-11-17(22)28-18)27-19(30)26-14-8-6-13(7-9-14)21(23,24)25/h6-12H,1-5H3,(H2,26,27,30)
InChIKeyUFBPDZHQZXRZIH-UHFFFAOYSA-N
MW513.43 g/mol
LogP7.31
Rot. Bonds3

About 1-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 170693188) has the molecular formula C21H24BrF3N4OSi and a molecular weight of 513.43 g/mol. Its IUPAC name is 1-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID170693188
Molecular FormulaC21H24BrF3N4OSi
Molecular Weight513.43 g/mol
Exact Mass512.09
IUPAC Name1-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)[Si](C)(C)n1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c2nc(Br)ccc21
InChIInChI=1S/C21H24BrF3N4OSi/c1-20(2,3)31(4,5)29-12-15(18-16(29)10-11-17(22)28-18)27-19(30)26-14-8-6-13(7-9-14)21(23,24)25/h6-12H,1-5H3,(H2,26,27,30)
InChIKeyUFBPDZHQZXRZIH-UHFFFAOYSA-N
XLogP7.31
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.43
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 170693188) is 1-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is CC(C)(C)[Si](C)(C)n1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c2nc(Br)ccc21.
What is the InChIKey of 1-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is UFBPDZHQZXRZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrF3N4OSi/c1-20(2,3)31(4,5)29-12-15(18-16(29)10-11-17(22)28-18)27-19(30)26-14-8-6-13(7-9-14)21(23,24)25/h6-12H,1-5H3,(H2,26,27,30).
What are the key properties of 1-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 513.43 g/mol, XLogP of 7.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 170693188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).