7-(2-fluoro-4-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

C21H15F4N5O3 — CID 155550453

IUPAC7-(2-fluoro-4-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2cc(C(N)=O)nc3cc(COc4ccc(C(F)(F)F)nc4)nn23)c(F)c1
InChIInChI=1S/C21H15F4N5O3/c1-32-12-2-4-14(15(22)7-12)17-8-16(20(26)31)28-19-6-11(29-30(17)19)10-33-13-3-5-18(27-9-13)21(23,24)25/h2-9H,10H2,1H3,(H2,26,31)
InChIKeyJOSLFAPFDFTKSD-UHFFFAOYSA-N
MW461.38 g/mol
LogP3.64
Rot. Bonds6

About 7-(2-fluoro-4-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

7-(2-fluoro-4-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 155550453) has the molecular formula C21H15F4N5O3 and a molecular weight of 461.38 g/mol. Its IUPAC name is 7-(2-fluoro-4-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name7-(2-fluoro-4-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID155550453
Molecular FormulaC21H15F4N5O3
Molecular Weight461.38 g/mol
Exact Mass461.11
IUPAC Name7-(2-fluoro-4-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2cc(C(N)=O)nc3cc(COc4ccc(C(F)(F)F)nc4)nn23)c(F)c1
InChIInChI=1S/C21H15F4N5O3/c1-32-12-2-4-14(15(22)7-12)17-8-16(20(26)31)28-19-6-11(29-30(17)19)10-33-13-3-5-18(27-9-13)21(23,24)25/h2-9H,10H2,1H3,(H2,26,31)
InChIKeyJOSLFAPFDFTKSD-UHFFFAOYSA-N
XLogP3.64
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-4-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of 7-(2-fluoro-4-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 155550453) is 7-(2-fluoro-4-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for 7-(2-fluoro-4-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for 7-(2-fluoro-4-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is COc1ccc(-c2cc(C(N)=O)nc3cc(COc4ccc(C(F)(F)F)nc4)nn23)c(F)c1.
What is the InChIKey of 7-(2-fluoro-4-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is JOSLFAPFDFTKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O3/c1-32-12-2-4-14(15(22)7-12)17-8-16(20(26)31)28-19-6-11(29-30(17)19)10-33-13-3-5-18(27-9-13)21(23,24)25/h2-9H,10H2,1H3,(H2,26,31).
What are the key properties of 7-(2-fluoro-4-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
7-(2-fluoro-4-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 461.38 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-4-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 155550453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).