methyl 3-[[7-bromo-5-(trifluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoate

C17H11BrF4N2O3 — CID 171842342

IUPACmethyl 3-[[7-bromo-5-(trifluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(Cn2ncc3cc(OC(F)(F)F)cc(Br)c32)c1F
InChIInChI=1S/C17H11BrF4N2O3/c1-26-16(25)12-4-2-3-9(14(12)19)8-24-15-10(7-23-24)5-11(6-13(15)18)27-17(20,21)22/h2-7H,8H2,1H3
InChIKeyVBGGJHLGDJORQD-UHFFFAOYSA-N
MW447.18 g/mol
LogP4.67
Rot. Bonds4

About methyl 3-[[7-bromo-5-(trifluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoate

methyl 3-[[7-bromo-5-(trifluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoate (PubChem CID 171842342) has the molecular formula C17H11BrF4N2O3 and a molecular weight of 447.18 g/mol. Its IUPAC name is methyl 3-[[7-bromo-5-(trifluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[7-bromo-5-(trifluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoate
PubChem CID171842342
Molecular FormulaC17H11BrF4N2O3
Molecular Weight447.18 g/mol
Exact Mass445.99
IUPAC Namemethyl 3-[[7-bromo-5-(trifluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(Cn2ncc3cc(OC(F)(F)F)cc(Br)c32)c1F
InChIInChI=1S/C17H11BrF4N2O3/c1-26-16(25)12-4-2-3-9(14(12)19)8-24-15-10(7-23-24)5-11(6-13(15)18)27-17(20,21)22/h2-7H,8H2,1H3
InChIKeyVBGGJHLGDJORQD-UHFFFAOYSA-N
XLogP4.67
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.18
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[7-bromo-5-(trifluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoate?
The IUPAC name of methyl 3-[[7-bromo-5-(trifluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoate (CID 171842342) is methyl 3-[[7-bromo-5-(trifluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 3-[[7-bromo-5-(trifluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 3-[[7-bromo-5-(trifluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoate is COC(=O)c1cccc(Cn2ncc3cc(OC(F)(F)F)cc(Br)c32)c1F.
What is the InChIKey of methyl 3-[[7-bromo-5-(trifluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoate?
The InChIKey is VBGGJHLGDJORQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF4N2O3/c1-26-16(25)12-4-2-3-9(14(12)19)8-24-15-10(7-23-24)5-11(6-13(15)18)27-17(20,21)22/h2-7H,8H2,1H3.
What are the key properties of methyl 3-[[7-bromo-5-(trifluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoate?
methyl 3-[[7-bromo-5-(trifluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoate has a molecular weight of 447.18 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[7-bromo-5-(trifluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoate is sourced from PubChem (CID 171842342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).