tert-butyl 4-[7-(3-aminooxetan-3-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoate

C23H25F2N3O5 — CID 155349746

IUPACtert-butyl 4-[7-(3-aminooxetan-3-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoate
SMILESCOc1cc(-c2cnc3cc(C4(N)COC4)ccn23)cc(OC(F)F)c1C(=O)OC(C)(C)C
InChIInChI=1S/C23H25F2N3O5/c1-22(2,3)33-20(29)19-16(30-4)7-13(8-17(19)32-21(24)25)15-10-27-18-9-14(5-6-28(15)18)23(26)11-31-12-23/h5-10,21H,11-12,26H2,1-4H3
InChIKeyBSGJPFIDDCNYPI-UHFFFAOYSA-N
MW461.47 g/mol
LogP3.75
Rot. Bonds6

About tert-butyl 4-[7-(3-aminooxetan-3-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoate

tert-butyl 4-[7-(3-aminooxetan-3-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoate (PubChem CID 155349746) has the molecular formula C23H25F2N3O5 and a molecular weight of 461.47 g/mol. Its IUPAC name is tert-butyl 4-[7-(3-aminooxetan-3-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoate.

Molecular Properties

Compound Nametert-butyl 4-[7-(3-aminooxetan-3-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoate
PubChem CID155349746
Molecular FormulaC23H25F2N3O5
Molecular Weight461.47 g/mol
Exact Mass461.18
IUPAC Nametert-butyl 4-[7-(3-aminooxetan-3-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoate
SMILESCOc1cc(-c2cnc3cc(C4(N)COC4)ccn23)cc(OC(F)F)c1C(=O)OC(C)(C)C
InChIInChI=1S/C23H25F2N3O5/c1-22(2,3)33-20(29)19-16(30-4)7-13(8-17(19)32-21(24)25)15-10-27-18-9-14(5-6-28(15)18)23(26)11-31-12-23/h5-10,21H,11-12,26H2,1-4H3
InChIKeyBSGJPFIDDCNYPI-UHFFFAOYSA-N
XLogP3.75
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(3-aminooxetan-3-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoate?
The IUPAC name of tert-butyl 4-[7-(3-aminooxetan-3-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoate (CID 155349746) is tert-butyl 4-[7-(3-aminooxetan-3-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoate.
What is the SMILES notation for tert-butyl 4-[7-(3-aminooxetan-3-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoate?
The canonical SMILES for tert-butyl 4-[7-(3-aminooxetan-3-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoate is COc1cc(-c2cnc3cc(C4(N)COC4)ccn23)cc(OC(F)F)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[7-(3-aminooxetan-3-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoate?
The InChIKey is BSGJPFIDDCNYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O5/c1-22(2,3)33-20(29)19-16(30-4)7-13(8-17(19)32-21(24)25)15-10-27-18-9-14(5-6-28(15)18)23(26)11-31-12-23/h5-10,21H,11-12,26H2,1-4H3.
What are the key properties of tert-butyl 4-[7-(3-aminooxetan-3-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoate?
tert-butyl 4-[7-(3-aminooxetan-3-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoate has a molecular weight of 461.47 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(3-aminooxetan-3-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoate is sourced from PubChem (CID 155349746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).