tert-butyl (2R)-4,4-difluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate

C21H21F2N5O3 — CID 71088163

IUPACtert-butyl (2R)-4,4-difluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1c1nc(-c2ccc(-c3ccccn3)cn2)no1
InChIInChI=1S/C21H21F2N5O3/c1-20(2,3)30-19(29)28-12-21(22,23)10-16(28)18-26-17(27-31-18)15-8-7-13(11-25-15)14-6-4-5-9-24-14/h4-9,11,16H,10,12H2,1-3H3/t16-/m1/s1
InChIKeyIWJNNNUZRLRBLY-MRXNPFEDSA-N
MW429.43 g/mol
LogP4.51
Rot. Bonds3

About tert-butyl (2R)-4,4-difluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate

tert-butyl (2R)-4,4-difluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 71088163) has the molecular formula C21H21F2N5O3 and a molecular weight of 429.43 g/mol. Its IUPAC name is tert-butyl (2R)-4,4-difluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4,4-difluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
PubChem CID71088163
Molecular FormulaC21H21F2N5O3
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC Nametert-butyl (2R)-4,4-difluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1c1nc(-c2ccc(-c3ccccn3)cn2)no1
InChIInChI=1S/C21H21F2N5O3/c1-20(2,3)30-19(29)28-12-21(22,23)10-16(28)18-26-17(27-31-18)15-8-7-13(11-25-15)14-6-4-5-9-24-14/h4-9,11,16H,10,12H2,1-3H3/t16-/m1/s1
InChIKeyIWJNNNUZRLRBLY-MRXNPFEDSA-N
XLogP4.51
TPSA94.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4,4-difluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4,4-difluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate (CID 71088163) is tert-butyl (2R)-4,4-difluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4,4-difluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4,4-difluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1c1nc(-c2ccc(-c3ccccn3)cn2)no1.
What is the InChIKey of tert-butyl (2R)-4,4-difluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is IWJNNNUZRLRBLY-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21F2N5O3/c1-20(2,3)30-19(29)28-12-21(22,23)10-16(28)18-26-17(27-31-18)15-8-7-13(11-25-15)14-6-4-5-9-24-14/h4-9,11,16H,10,12H2,1-3H3/t16-/m1/s1.
What are the key properties of tert-butyl (2R)-4,4-difluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-4,4-difluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 429.43 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4,4-difluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71088163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).