CID 89055902

C24H21BClF2N5O2S — CID 89055902

IUPAC—
SMILES[B]c1cnn2c(NCC3CCCN(S(=O)(=O)c4ccc(F)c(F)c4)C3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C24H21BClF2N5O2S/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)16-7-8-20(27)21(28)10-16/h1-2,5-8,10-11,13,15,29H,3-4,9,12,14H2
InChIKeyKPBJLPKYQGNZIR-UHFFFAOYSA-N
MW527.79 g/mol
LogP3.63
Rot. Bonds6

About CID 89055902

CID 89055902 (PubChem CID 89055902) has the molecular formula C24H21BClF2N5O2S and a molecular weight of 527.79 g/mol.

Molecular Properties

Compound NameCID 89055902
PubChem CID89055902
Molecular FormulaC24H21BClF2N5O2S
Molecular Weight527.79 g/mol
Exact Mass527.12
IUPAC Name—
SMILES[B]c1cnn2c(NCC3CCCN(S(=O)(=O)c4ccc(F)c(F)c4)C3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C24H21BClF2N5O2S/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)16-7-8-20(27)21(28)10-16/h1-2,5-8,10-11,13,15,29H,3-4,9,12,14H2
InChIKeyKPBJLPKYQGNZIR-UHFFFAOYSA-N
XLogP3.63
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.79
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 89055607
CID 89055607
3-bromo-N-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 58781278
CID 89055606
CID 89055606
5-(2-chlorophenyl)-3-methyl-N-[(1-naphthalen-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 71213619
3-bromo-N-[[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067069
3-bromo-5-(2-chlorophenyl)-N-[[1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066666
3-bromo-5-(2-chlorophenyl)-N-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066799
3-bromo-5-(2-chlorophenyl)-N-[[1-(2-fluoro-4,6-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 71205377
5-(2-chlorophenyl)-3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 71213622
3-bromo-5-(2-chlorophenyl)-N-[[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066869
3-bromo-5-(2-chlorophenyl)-N-[[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066711
CID 89056111
CID 89056111

Frequently Asked Questions

What is the IUPAC name of CID 89055902?
The IUPAC name of CID 89055902 (CID 89055902) is not available.
What is the SMILES notation for CID 89055902?
The canonical SMILES for CID 89055902 is [B]c1cnn2c(NCC3CCCN(S(=O)(=O)c4ccc(F)c(F)c4)C3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89055902?
The InChIKey is KPBJLPKYQGNZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BClF2N5O2S/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)16-7-8-20(27)21(28)10-16/h1-2,5-8,10-11,13,15,29H,3-4,9,12,14H2.
What are the key properties of CID 89055902?
CID 89055902 has a molecular weight of 527.79 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055902 is sourced from PubChem (CID 89055902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).