3-bromo-5-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C23H22BrFN6O2S — CID 21066524

IUPAC3-bromo-5-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(=O)(c1cccc(F)c1)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C23H22BrFN6O2S/c24-20-15-28-31-22(27-14-16-3-2-8-26-13-16)12-21(29-23(20)31)17-6-9-30(10-7-17)34(32,33)19-5-1-4-18(25)11-19/h1-5,8,11-13,15,17,27H,6-7,9-10,14H2
InChIKeyTYDWQWNZOUMXTM-UHFFFAOYSA-N
MW545.44 g/mol
LogP4.21
Rot. Bonds6

About 3-bromo-5-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21066524) has the molecular formula C23H22BrFN6O2S and a molecular weight of 545.44 g/mol. Its IUPAC name is 3-bromo-5-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21066524
Molecular FormulaC23H22BrFN6O2S
Molecular Weight545.44 g/mol
Exact Mass544.07
IUPAC Name3-bromo-5-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(=O)(c1cccc(F)c1)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C23H22BrFN6O2S/c24-20-15-28-31-22(27-14-16-3-2-8-26-13-16)12-21(29-23(20)31)17-6-9-30(10-7-17)34(32,33)19-5-1-4-18(25)11-19/h1-5,8,11-13,15,17,27H,6-7,9-10,14H2
InChIKeyTYDWQWNZOUMXTM-UHFFFAOYSA-N
XLogP4.21
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 21066524) is 3-bromo-5-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is O=S(=O)(c1cccc(F)c1)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1.
What is the InChIKey of 3-bromo-5-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is TYDWQWNZOUMXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrFN6O2S/c24-20-15-28-31-22(27-14-16-3-2-8-26-13-16)12-21(29-23(20)31)17-6-9-30(10-7-17)34(32,33)19-5-1-4-18(25)11-19/h1-5,8,11-13,15,17,27H,6-7,9-10,14H2.
What are the key properties of 3-bromo-5-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 545.44 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21066524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).