3-bromo-N-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine

C24H21BrCl2FN5O2S — CID 58781278

IUPAC3-bromo-N-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
InChIInChI=1S/C24H21BrCl2FN5O2S/c25-18-13-30-33-23(11-22(31-24(18)33)17-5-1-2-6-19(17)26)29-12-15-4-3-9-32(14-15)36(34,35)16-7-8-21(28)20(27)10-16/h1-2,5-8,10-11,13,15,29H,3-4,9,12,14H2
InChIKeyKIYKZEICUJUDQZ-UHFFFAOYSA-N
MW613.34 g/mol
LogP6.12
Rot. Bonds6

About 3-bromo-N-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-N-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 58781278) has the molecular formula C24H21BrCl2FN5O2S and a molecular weight of 613.34 g/mol. Its IUPAC name is 3-bromo-N-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-N-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID58781278
Molecular FormulaC24H21BrCl2FN5O2S
Molecular Weight613.34 g/mol
Exact Mass611.00
IUPAC Name3-bromo-N-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
InChIInChI=1S/C24H21BrCl2FN5O2S/c25-18-13-30-33-23(11-22(31-24(18)33)17-5-1-2-6-19(17)26)29-12-15-4-3-9-32(14-15)36(34,35)16-7-8-21(28)20(27)10-16/h1-2,5-8,10-11,13,15,29H,3-4,9,12,14H2
InChIKeyKIYKZEICUJUDQZ-UHFFFAOYSA-N
XLogP6.12
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.34
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-N-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 58781278) is 3-bromo-N-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-N-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-N-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine is O=S(=O)(c1ccc(F)c(Cl)c1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1.
What is the InChIKey of 3-bromo-N-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is KIYKZEICUJUDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrCl2FN5O2S/c25-18-13-30-33-23(11-22(31-24(18)33)17-5-1-2-6-19(17)26)29-12-15-4-3-9-32(14-15)36(34,35)16-7-8-21(28)20(27)10-16/h1-2,5-8,10-11,13,15,29H,3-4,9,12,14H2.
What are the key properties of 3-bromo-N-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-N-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 613.34 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 58781278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).