N-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide

C22H18ClF2N5O3S — CID 67970808

IUPACN-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4ccc(Cl)cc4)nn3c2)c1F
InChIInChI=1S/C22H18ClF2N5O3S/c1-2-9-34(32,33)29-17-8-7-16(24)20(21(17)25)22(31)27-15-11-26-19-10-18(28-30(19)12-15)13-3-5-14(23)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,31)
InChIKeyAUAASSAIAFFIHE-UHFFFAOYSA-N
MW505.93 g/mol
LogP4.73
Rot. Bonds7

About N-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide

N-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide (PubChem CID 67970808) has the molecular formula C22H18ClF2N5O3S and a molecular weight of 505.93 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide
PubChem CID67970808
Molecular FormulaC22H18ClF2N5O3S
Molecular Weight505.93 g/mol
Exact Mass505.08
IUPAC NameN-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4ccc(Cl)cc4)nn3c2)c1F
InChIInChI=1S/C22H18ClF2N5O3S/c1-2-9-34(32,33)29-17-8-7-16(24)20(21(17)25)22(31)27-15-11-26-19-10-18(28-30(19)12-15)13-3-5-14(23)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,31)
InChIKeyAUAASSAIAFFIHE-UHFFFAOYSA-N
XLogP4.73
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.93
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide?
The IUPAC name of N-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide (CID 67970808) is N-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide?
The canonical SMILES for N-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4ccc(Cl)cc4)nn3c2)c1F.
What is the InChIKey of N-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide?
The InChIKey is AUAASSAIAFFIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N5O3S/c1-2-9-34(32,33)29-17-8-7-16(24)20(21(17)25)22(31)27-15-11-26-19-10-18(28-30(19)12-15)13-3-5-14(23)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,31).
What are the key properties of N-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide?
N-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide has a molecular weight of 505.93 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide is sourced from PubChem (CID 67970808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).