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

C21H23F2N5O3S — CID 50997679

IUPACN-(2-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(C4CCCC4)nn3c2)c1F
InChIInChI=1S/C21H23F2N5O3S/c1-2-9-32(30,31)27-16-8-7-15(22)19(20(16)23)21(29)25-14-11-24-18-10-17(26-28(18)12-14)13-5-3-4-6-13/h7-8,10-13,27H,2-6,9H2,1H3,(H,25,29)
InChIKeyKTQCSUJZZJYTOF-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.07
Rot. Bonds7

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

N-(2-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide (PubChem CID 50997679) has the molecular formula C21H23F2N5O3S and a molecular weight of 463.51 g/mol. Its IUPAC name is N-(2-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-(2-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide
PubChem CID50997679
Molecular FormulaC21H23F2N5O3S
Molecular Weight463.51 g/mol
Exact Mass463.15
IUPAC NameN-(2-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(C4CCCC4)nn3c2)c1F
InChIInChI=1S/C21H23F2N5O3S/c1-2-9-32(30,31)27-16-8-7-15(22)19(20(16)23)21(29)25-14-11-24-18-10-17(26-28(18)12-14)13-5-3-4-6-13/h7-8,10-13,27H,2-6,9H2,1H3,(H,25,29)
InChIKeyKTQCSUJZZJYTOF-UHFFFAOYSA-N
XLogP4.07
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide?
The IUPAC name of N-(2-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide (CID 50997679) is N-(2-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide.
What is the SMILES notation for N-(2-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide?
The canonical SMILES for N-(2-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(C4CCCC4)nn3c2)c1F.
What is the InChIKey of N-(2-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide?
The InChIKey is KTQCSUJZZJYTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O3S/c1-2-9-32(30,31)27-16-8-7-15(22)19(20(16)23)21(29)25-14-11-24-18-10-17(26-28(18)12-14)13-5-3-4-6-13/h7-8,10-13,27H,2-6,9H2,1H3,(H,25,29).
What are the key properties of N-(2-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide?
N-(2-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide has a molecular weight of 463.51 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide is sourced from PubChem (CID 50997679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).