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-fluoropyrrolidine-1-carboxylate

C24H32BFN4O5 — CID 140872458

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-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(COc2cc(B3OC(C)(C)C(C)(C)O3)c3c(C#N)cnn3c2)C1
InChIInChI=1S/C24H32BFN4O5/c1-21(2,3)33-20(31)29-9-8-24(26,14-29)15-32-17-10-18(19-16(11-27)12-28-30(19)13-17)25-34-22(4,5)23(6,7)35-25/h10,12-13H,8-9,14-15H2,1-7H3
InChIKeyPEMRUPASEAXUSI-UHFFFAOYSA-N
MW486.35 g/mol
LogP3.23
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-fluoropyrrolidine-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-fluoropyrrolidine-1-carboxylate (PubChem CID 140872458) has the molecular formula C24H32BFN4O5 and a molecular weight of 486.35 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-fluoropyrrolidine-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-fluoropyrrolidine-1-carboxylate
PubChem CID140872458
Molecular FormulaC24H32BFN4O5
Molecular Weight486.35 g/mol
Exact Mass486.24
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-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(COc2cc(B3OC(C)(C)C(C)(C)O3)c3c(C#N)cnn3c2)C1
InChIInChI=1S/C24H32BFN4O5/c1-21(2,3)33-20(31)29-9-8-24(26,14-29)15-32-17-10-18(19-16(11-27)12-28-30(19)13-17)25-34-22(4,5)23(6,7)35-25/h10,12-13H,8-9,14-15H2,1-7H3
InChIKeyPEMRUPASEAXUSI-UHFFFAOYSA-N
XLogP3.23
TPSA98.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.35
LogP ≤ 53.23
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-fluoropyrrolidine-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-fluoropyrrolidine-1-carboxylate (CID 140872458) 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-fluoropyrrolidine-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-fluoropyrrolidine-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-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(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-fluoropyrrolidine-1-carboxylate?
The InChIKey is PEMRUPASEAXUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BFN4O5/c1-21(2,3)33-20(31)29-9-8-24(26,14-29)15-32-17-10-18(19-16(11-27)12-28-30(19)13-17)25-34-22(4,5)23(6,7)35-25/h10,12-13H,8-9,14-15H2,1-7H3.
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-fluoropyrrolidine-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-fluoropyrrolidine-1-carboxylate has a molecular weight of 486.35 g/mol, XLogP of 3.23, 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-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 140872458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).