3-bromo-2-(fluoromethoxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide

C14H13BrF4N4O3 — CID 172615185

IUPAC3-bromo-2-(fluoromethoxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESO=C(NC1CC(OC(F)(F)F)C1)c1ccnc2c(Br)c(COCF)nn12
InChIInChI=1S/C14H13BrF4N4O3/c15-11-9(5-25-6-16)22-23-10(1-2-20-12(11)23)13(24)21-7-3-8(4-7)26-14(17,18)19/h1-2,7-8H,3-6H2,(H,21,24)
InChIKeyORMOLCGNDMNPNK-UHFFFAOYSA-N
MW441.18 g/mol
LogP2.73
Rot. Bonds6

About 3-bromo-2-(fluoromethoxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide

3-bromo-2-(fluoromethoxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 172615185) has the molecular formula C14H13BrF4N4O3 and a molecular weight of 441.18 g/mol. Its IUPAC name is 3-bromo-2-(fluoromethoxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-bromo-2-(fluoromethoxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID172615185
Molecular FormulaC14H13BrF4N4O3
Molecular Weight441.18 g/mol
Exact Mass440.01
IUPAC Name3-bromo-2-(fluoromethoxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESO=C(NC1CC(OC(F)(F)F)C1)c1ccnc2c(Br)c(COCF)nn12
InChIInChI=1S/C14H13BrF4N4O3/c15-11-9(5-25-6-16)22-23-10(1-2-20-12(11)23)13(24)21-7-3-8(4-7)26-14(17,18)19/h1-2,7-8H,3-6H2,(H,21,24)
InChIKeyORMOLCGNDMNPNK-UHFFFAOYSA-N
XLogP2.73
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.18
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(fluoromethoxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of 3-bromo-2-(fluoromethoxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 172615185) is 3-bromo-2-(fluoromethoxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-bromo-2-(fluoromethoxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for 3-bromo-2-(fluoromethoxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide is O=C(NC1CC(OC(F)(F)F)C1)c1ccnc2c(Br)c(COCF)nn12.
What is the InChIKey of 3-bromo-2-(fluoromethoxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is ORMOLCGNDMNPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF4N4O3/c15-11-9(5-25-6-16)22-23-10(1-2-20-12(11)23)13(24)21-7-3-8(4-7)26-14(17,18)19/h1-2,7-8H,3-6H2,(H,21,24).
What are the key properties of 3-bromo-2-(fluoromethoxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
3-bromo-2-(fluoromethoxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 441.18 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(fluoromethoxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 172615185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).