tert-butyl 3-[(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)oxymethyl]-3-fluoropyrrolidine-1-carboxylate

C18H20BrFN4O3 — CID 134436059

IUPACtert-butyl 3-[(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)oxymethyl]-3-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(COc2cc(Br)c3c(C#N)cnn3c2)C1
InChIInChI=1S/C18H20BrFN4O3/c1-17(2,3)27-16(25)23-5-4-18(20,10-23)11-26-13-6-14(19)15-12(7-21)8-22-24(15)9-13/h6,8-9H,4-5,10-11H2,1-3H3
InChIKeySCZSTRWZUKGLRK-UHFFFAOYSA-N
MW439.29 g/mol
LogP3.70
Rot. Bonds3

About tert-butyl 3-[(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)oxymethyl]-3-fluoropyrrolidine-1-carboxylate

tert-butyl 3-[(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)oxymethyl]-3-fluoropyrrolidine-1-carboxylate (PubChem CID 134436059) has the molecular formula C18H20BrFN4O3 and a molecular weight of 439.29 g/mol. Its IUPAC name is tert-butyl 3-[(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)oxymethyl]-3-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)oxymethyl]-3-fluoropyrrolidine-1-carboxylate
PubChem CID134436059
Molecular FormulaC18H20BrFN4O3
Molecular Weight439.29 g/mol
Exact Mass438.07
IUPAC Nametert-butyl 3-[(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)oxymethyl]-3-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(COc2cc(Br)c3c(C#N)cnn3c2)C1
InChIInChI=1S/C18H20BrFN4O3/c1-17(2,3)27-16(25)23-5-4-18(20,10-23)11-26-13-6-14(19)15-12(7-21)8-22-24(15)9-13/h6,8-9H,4-5,10-11H2,1-3H3
InChIKeySCZSTRWZUKGLRK-UHFFFAOYSA-N
XLogP3.70
TPSA79.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.29
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)oxymethyl]-3-fluoropyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)oxymethyl]-3-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)oxymethyl]-3-fluoropyrrolidine-1-carboxylate (CID 134436059) is tert-butyl 3-[(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)oxymethyl]-3-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)oxymethyl]-3-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)oxymethyl]-3-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(COc2cc(Br)c3c(C#N)cnn3c2)C1.
What is the InChIKey of tert-butyl 3-[(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)oxymethyl]-3-fluoropyrrolidine-1-carboxylate?
The InChIKey is SCZSTRWZUKGLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN4O3/c1-17(2,3)27-16(25)23-5-4-18(20,10-23)11-26-13-6-14(19)15-12(7-21)8-22-24(15)9-13/h6,8-9H,4-5,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)oxymethyl]-3-fluoropyrrolidine-1-carboxylate?
tert-butyl 3-[(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)oxymethyl]-3-fluoropyrrolidine-1-carboxylate has a molecular weight of 439.29 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)oxymethyl]-3-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 134436059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).