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

C23H22BrFN6O2S — CID 21066558

IUPAC3-bromo-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C23H22BrFN6O2S/c24-20-14-28-31-22(27-13-16-3-1-9-26-12-16)11-21(29-23(20)31)17-4-2-10-30(15-17)34(32,33)19-7-5-18(25)6-8-19/h1,3,5-9,11-12,14,17,27H,2,4,10,13,15H2
InChIKeyDCZTXWVVRHGMLU-UHFFFAOYSA-N
MW545.44 g/mol
LogP4.21
Rot. Bonds6

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

3-bromo-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21066558) has the molecular formula C23H22BrFN6O2S and a molecular weight of 545.44 g/mol. Its IUPAC name is 3-bromo-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21066558
Molecular FormulaC23H22BrFN6O2S
Molecular Weight545.44 g/mol
Exact Mass544.07
IUPAC Name3-bromo-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C23H22BrFN6O2S/c24-20-14-28-31-22(27-13-16-3-1-9-26-12-16)11-21(29-23(20)31)17-4-2-10-30(15-17)34(32,33)19-7-5-18(25)6-8-19/h1,3,5-9,11-12,14,17,27H,2,4,10,13,15H2
InChIKeyDCZTXWVVRHGMLU-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-(4-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 21066558) is 3-bromo-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is O=S(=O)(c1ccc(F)cc1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1.
What is the InChIKey of 3-bromo-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is DCZTXWVVRHGMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrFN6O2S/c24-20-14-28-31-22(27-13-16-3-1-9-26-12-16)11-21(29-23(20)31)17-4-2-10-30(15-17)34(32,33)19-7-5-18(25)6-8-19/h1,3,5-9,11-12,14,17,27H,2,4,10,13,15H2.
What are the key properties of 3-bromo-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-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-(4-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21066558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).