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

C23H21BrF2N6O2S — CID 21066512

IUPAC3-bromo-5-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(=O)(c1cc(F)cc(F)c1)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C23H21BrF2N6O2S/c24-20-14-29-32-22(28-13-15-2-1-5-27-12-15)11-21(30-23(20)32)16-3-6-31(7-4-16)35(33,34)19-9-17(25)8-18(26)10-19/h1-2,5,8-12,14,16,28H,3-4,6-7,13H2
InChIKeyHAPWRQOGTWXUQC-UHFFFAOYSA-N
MW563.43 g/mol
LogP4.35
Rot. Bonds6

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

3-bromo-5-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21066512) has the molecular formula C23H21BrF2N6O2S and a molecular weight of 563.43 g/mol. Its IUPAC name is 3-bromo-5-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21066512
Molecular FormulaC23H21BrF2N6O2S
Molecular Weight563.43 g/mol
Exact Mass562.06
IUPAC Name3-bromo-5-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(=O)(c1cc(F)cc(F)c1)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C23H21BrF2N6O2S/c24-20-14-29-32-22(28-13-15-2-1-5-27-12-15)11-21(30-23(20)32)16-3-6-31(7-4-16)35(33,34)19-9-17(25)8-18(26)10-19/h1-2,5,8-12,14,16,28H,3-4,6-7,13H2
InChIKeyHAPWRQOGTWXUQC-UHFFFAOYSA-N
XLogP4.35
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.43
LogP ≤ 54.35
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-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 21066512) is 3-bromo-5-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is O=S(=O)(c1cc(F)cc(F)c1)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1.
What is the InChIKey of 3-bromo-5-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is HAPWRQOGTWXUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrF2N6O2S/c24-20-14-29-32-22(28-13-15-2-1-5-27-12-15)11-21(30-23(20)32)16-3-6-31(7-4-16)35(33,34)19-9-17(25)8-18(26)10-19/h1-2,5,8-12,14,16,28H,3-4,6-7,13H2.
What are the key properties of 3-bromo-5-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 563.43 g/mol, XLogP of 4.35, 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-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21066512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).