methyl 2-[[3-bromo-5-(4-bromothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate

C20H11Br2F3N4O3S — CID 3318150

IUPACmethyl 2-[[3-bromo-5-(4-bromothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3cc(Br)cs3)nc2c1Br
InChIInChI=1S/C20H11Br2F3N4O3S/c1-32-19(31)10-4-2-3-5-11(10)27-18(30)16-15(22)17-26-12(13-6-9(21)8-33-13)7-14(20(23,24)25)29(17)28-16/h2-8H,1H3,(H,27,30)
InChIKeyUFMNEAOAHJRCMQ-UHFFFAOYSA-N
MW604.20 g/mol
LogP6.04
Rot. Bonds4

About methyl 2-[[3-bromo-5-(4-bromothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate

methyl 2-[[3-bromo-5-(4-bromothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate (PubChem CID 3318150) has the molecular formula C20H11Br2F3N4O3S and a molecular weight of 604.20 g/mol. Its IUPAC name is methyl 2-[[3-bromo-5-(4-bromothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-bromo-5-(4-bromothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
PubChem CID3318150
Molecular FormulaC20H11Br2F3N4O3S
Molecular Weight604.20 g/mol
Exact Mass601.89
IUPAC Namemethyl 2-[[3-bromo-5-(4-bromothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3cc(Br)cs3)nc2c1Br
InChIInChI=1S/C20H11Br2F3N4O3S/c1-32-19(31)10-4-2-3-5-11(10)27-18(30)16-15(22)17-26-12(13-6-9(21)8-33-13)7-14(20(23,24)25)29(17)28-16/h2-8H,1H3,(H,27,30)
InChIKeyUFMNEAOAHJRCMQ-UHFFFAOYSA-N
XLogP6.04
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.20
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-bromo-5-(4-bromothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-bromo-5-(4-bromothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate (CID 3318150) is methyl 2-[[3-bromo-5-(4-bromothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-bromo-5-(4-bromothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-bromo-5-(4-bromothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3cc(Br)cs3)nc2c1Br.
What is the InChIKey of methyl 2-[[3-bromo-5-(4-bromothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The InChIKey is UFMNEAOAHJRCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Br2F3N4O3S/c1-32-19(31)10-4-2-3-5-11(10)27-18(30)16-15(22)17-26-12(13-6-9(21)8-33-13)7-14(20(23,24)25)29(17)28-16/h2-8H,1H3,(H,27,30).
What are the key properties of methyl 2-[[3-bromo-5-(4-bromothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
methyl 2-[[3-bromo-5-(4-bromothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate has a molecular weight of 604.20 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-bromo-5-(4-bromothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 3318150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).