3-bromo-5-thiophen-2-yl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C17H11BrF3N5S — CID 21066998

IUPAC3-bromo-5-thiophen-2-yl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESFC(F)(F)c1ccc(CNc2cc(-c3cccs3)nc3c(Br)cnn23)cn1
InChIInChI=1S/C17H11BrF3N5S/c18-11-9-24-26-15(6-12(25-16(11)26)13-2-1-5-27-13)23-8-10-3-4-14(22-7-10)17(19,20)21/h1-7,9,23H,8H2
InChIKeyONZXWXCEMQYPKB-UHFFFAOYSA-N
MW454.28 g/mol
LogP5.25
Rot. Bonds4

About 3-bromo-5-thiophen-2-yl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-thiophen-2-yl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21066998) has the molecular formula C17H11BrF3N5S and a molecular weight of 454.28 g/mol. Its IUPAC name is 3-bromo-5-thiophen-2-yl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-thiophen-2-yl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21066998
Molecular FormulaC17H11BrF3N5S
Molecular Weight454.28 g/mol
Exact Mass452.99
IUPAC Name3-bromo-5-thiophen-2-yl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESFC(F)(F)c1ccc(CNc2cc(-c3cccs3)nc3c(Br)cnn23)cn1
InChIInChI=1S/C17H11BrF3N5S/c18-11-9-24-26-15(6-12(25-16(11)26)13-2-1-5-27-13)23-8-10-3-4-14(22-7-10)17(19,20)21/h1-7,9,23H,8H2
InChIKeyONZXWXCEMQYPKB-UHFFFAOYSA-N
XLogP5.25
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.28
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-thiophen-2-yl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-thiophen-2-yl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 21066998) is 3-bromo-5-thiophen-2-yl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-thiophen-2-yl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-thiophen-2-yl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is FC(F)(F)c1ccc(CNc2cc(-c3cccs3)nc3c(Br)cnn23)cn1.
What is the InChIKey of 3-bromo-5-thiophen-2-yl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is ONZXWXCEMQYPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF3N5S/c18-11-9-24-26-15(6-12(25-16(11)26)13-2-1-5-27-13)23-8-10-3-4-14(22-7-10)17(19,20)21/h1-7,9,23H,8H2.
What are the key properties of 3-bromo-5-thiophen-2-yl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-thiophen-2-yl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 454.28 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-thiophen-2-yl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21066998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).