tert-butyl 3-[[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate

C23H30BFN4O5 — CID 140872354

IUPACtert-butyl 3-[[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(COc2cc(B3OC(C)(C)C(C)(C)O3)c3c(C#N)cnn3c2)C1
InChIInChI=1S/C23H30BFN4O5/c1-20(2,3)32-19(30)28-12-23(25,13-28)14-31-16-8-17(18-15(9-26)10-27-29(18)11-16)24-33-21(4,5)22(6,7)34-24/h8,10-11H,12-14H2,1-7H3
InChIKeyQGBUOJUYZDXBFP-UHFFFAOYSA-N
MW472.33 g/mol
LogP2.84
Rot. Bonds4

About tert-butyl 3-[[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate

tert-butyl 3-[[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate (PubChem CID 140872354) has the molecular formula C23H30BFN4O5 and a molecular weight of 472.33 g/mol. Its IUPAC name is tert-butyl 3-[[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate
PubChem CID140872354
Molecular FormulaC23H30BFN4O5
Molecular Weight472.33 g/mol
Exact Mass472.23
IUPAC Nametert-butyl 3-[[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(COc2cc(B3OC(C)(C)C(C)(C)O3)c3c(C#N)cnn3c2)C1
InChIInChI=1S/C23H30BFN4O5/c1-20(2,3)32-19(30)28-12-23(25,13-28)14-31-16-8-17(18-15(9-26)10-27-29(18)11-16)24-33-21(4,5)22(6,7)34-24/h8,10-11H,12-14H2,1-7H3
InChIKeyQGBUOJUYZDXBFP-UHFFFAOYSA-N
XLogP2.84
TPSA98.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate (CID 140872354) is tert-butyl 3-[[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(COc2cc(B3OC(C)(C)C(C)(C)O3)c3c(C#N)cnn3c2)C1.
What is the InChIKey of tert-butyl 3-[[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate?
The InChIKey is QGBUOJUYZDXBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BFN4O5/c1-20(2,3)32-19(30)28-12-23(25,13-28)14-31-16-8-17(18-15(9-26)10-27-29(18)11-16)24-33-21(4,5)22(6,7)34-24/h8,10-11H,12-14H2,1-7H3.
What are the key properties of tert-butyl 3-[[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate?
tert-butyl 3-[[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate has a molecular weight of 472.33 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 140872354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).