methyl 5-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-bromo-2-fluorobenzoate

C14H9BrF3N5O2 — CID 178132416

IUPACmethyl 5-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-bromo-2-fluorobenzoate
SMILESCOC(=O)c1cc(-n2nc(C(F)F)c3c(N)ncnc32)cc(Br)c1F
InChIInChI=1S/C14H9BrF3N5O2/c1-25-14(24)6-2-5(3-7(15)9(6)16)23-13-8(10(22-23)11(17)18)12(19)20-4-21-13/h2-4,11H,1H3,(H2,19,20,21)
InChIKeyJOFIBBIQUIPSOA-UHFFFAOYSA-N
MW416.16 g/mol
LogP3.02
Rot. Bonds3

About methyl 5-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-bromo-2-fluorobenzoate

methyl 5-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-bromo-2-fluorobenzoate (PubChem CID 178132416) has the molecular formula C14H9BrF3N5O2 and a molecular weight of 416.16 g/mol. Its IUPAC name is methyl 5-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-bromo-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-bromo-2-fluorobenzoate
PubChem CID178132416
Molecular FormulaC14H9BrF3N5O2
Molecular Weight416.16 g/mol
Exact Mass414.99
IUPAC Namemethyl 5-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-bromo-2-fluorobenzoate
SMILESCOC(=O)c1cc(-n2nc(C(F)F)c3c(N)ncnc32)cc(Br)c1F
InChIInChI=1S/C14H9BrF3N5O2/c1-25-14(24)6-2-5(3-7(15)9(6)16)23-13-8(10(22-23)11(17)18)12(19)20-4-21-13/h2-4,11H,1H3,(H2,19,20,21)
InChIKeyJOFIBBIQUIPSOA-UHFFFAOYSA-N
XLogP3.02
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.16
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-bromo-2-fluorobenzoate?
The IUPAC name of methyl 5-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-bromo-2-fluorobenzoate (CID 178132416) is methyl 5-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-bromo-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-bromo-2-fluorobenzoate?
The canonical SMILES for methyl 5-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-bromo-2-fluorobenzoate is COC(=O)c1cc(-n2nc(C(F)F)c3c(N)ncnc32)cc(Br)c1F.
What is the InChIKey of methyl 5-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-bromo-2-fluorobenzoate?
The InChIKey is JOFIBBIQUIPSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF3N5O2/c1-25-14(24)6-2-5(3-7(15)9(6)16)23-13-8(10(22-23)11(17)18)12(19)20-4-21-13/h2-4,11H,1H3,(H2,19,20,21).
What are the key properties of methyl 5-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-bromo-2-fluorobenzoate?
methyl 5-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-bromo-2-fluorobenzoate has a molecular weight of 416.16 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-bromo-2-fluorobenzoate is sourced from PubChem (CID 178132416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).