tert-butyl 6-bromo-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate

C17H16BrF3N4O2 — CID 86706331

IUPACtert-butyl 6-bromo-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cnn(CC(F)(F)F)c2)cc2cnc(Br)cc21
InChIInChI=1S/C17H16BrF3N4O2/c1-16(2,3)27-15(26)25-12(4-10-6-22-14(18)5-13(10)25)11-7-23-24(8-11)9-17(19,20)21/h4-8H,9H2,1-3H3
InChIKeyTZJGEFQXMLISST-UHFFFAOYSA-N
MW445.24 g/mol
LogP5.01
Rot. Bonds2

About tert-butyl 6-bromo-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate

tert-butyl 6-bromo-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 86706331) has the molecular formula C17H16BrF3N4O2 and a molecular weight of 445.24 g/mol. Its IUPAC name is tert-butyl 6-bromo-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate
PubChem CID86706331
Molecular FormulaC17H16BrF3N4O2
Molecular Weight445.24 g/mol
Exact Mass444.04
IUPAC Nametert-butyl 6-bromo-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cnn(CC(F)(F)F)c2)cc2cnc(Br)cc21
InChIInChI=1S/C17H16BrF3N4O2/c1-16(2,3)27-15(26)25-12(4-10-6-22-14(18)5-13(10)25)11-7-23-24(8-11)9-17(19,20)21/h4-8H,9H2,1-3H3
InChIKeyTZJGEFQXMLISST-UHFFFAOYSA-N
XLogP5.01
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.24
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate (CID 86706331) is tert-butyl 6-bromo-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cnn(CC(F)(F)F)c2)cc2cnc(Br)cc21.
What is the InChIKey of tert-butyl 6-bromo-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate?
The InChIKey is TZJGEFQXMLISST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF3N4O2/c1-16(2,3)27-15(26)25-12(4-10-6-22-14(18)5-13(10)25)11-7-23-24(8-11)9-17(19,20)21/h4-8H,9H2,1-3H3.
What are the key properties of tert-butyl 6-bromo-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate?
tert-butyl 6-bromo-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 445.24 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 86706331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).