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

C20H22F2N6O3S — CID 50995160

IUPAC2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(N4CCCC4)nn3c2)c1F
InChIInChI=1S/C20H22F2N6O3S/c1-2-9-32(30,31)26-15-6-5-14(21)18(19(15)22)20(29)24-13-11-23-16-10-17(25-28(16)12-13)27-7-3-4-8-27/h5-6,10-12,26H,2-4,7-9H2,1H3,(H,24,29)
InChIKeyBTKJOOFZQTUKKQ-UHFFFAOYSA-N
MW464.50 g/mol
LogP3.01
Rot. Bonds7

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

2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide (PubChem CID 50995160) has the molecular formula C20H22F2N6O3S and a molecular weight of 464.50 g/mol. Its IUPAC name is 2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide.

Molecular Properties

Compound Name2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide
PubChem CID50995160
Molecular FormulaC20H22F2N6O3S
Molecular Weight464.50 g/mol
Exact Mass464.14
IUPAC Name2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(N4CCCC4)nn3c2)c1F
InChIInChI=1S/C20H22F2N6O3S/c1-2-9-32(30,31)26-15-6-5-14(21)18(19(15)22)20(29)24-13-11-23-16-10-17(25-28(16)12-13)27-7-3-4-8-27/h5-6,10-12,26H,2-4,7-9H2,1H3,(H,24,29)
InChIKeyBTKJOOFZQTUKKQ-UHFFFAOYSA-N
XLogP3.01
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,6-Difluoro-N-(1h-Imidazo[4,5-B]pyridin-6-Yl)-3-[(Propylsulfonyl)amino]benzamide
CID 44199417
[4-(2,4-Difluoro-5-methoxycarbamoyl-phenylamino)-5-isopropyl-pyrrolo[2,1-f][1,2,4]triazin-6-yl]-carbamic acid 3-methanesulfonyl-propyl ester
CID 9893493
2,6-difluoro-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-(propylsulfonamido)benzamide
CID 44223627
2,6-difluoro-3-(propylsulfonylamino)-N-[2-[3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzamide
CID 44231244
N-[5-[(3,4-difluorophenyl)methylcarbamoyl]-2-fluorophenyl]-7-(2-methylpyrazol-3-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 71291191
CID 155384071
CID 155384071
Imidazo[1,2-b]pyridazine derivative 7
CID 46182706
N-[2,4-difluoro-3-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide
CID 70691959
N-[(1S)-1-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]propyl]-5-ethyl-2-(methanesulfonamido)-N-methylbenzamide
CID 140311614
2,6-difluoro-3-(propylsulfonamido)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 44199408
2,6-difluoro-3-(propylsulfonamido)-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide
CID 44199425
2,6-difluoro-N-(3-propan-2-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide
CID 44223152

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide?
The IUPAC name of 2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide (CID 50995160) is 2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide.
What is the SMILES notation for 2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide?
The canonical SMILES for 2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(N4CCCC4)nn3c2)c1F.
What is the InChIKey of 2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide?
The InChIKey is BTKJOOFZQTUKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O3S/c1-2-9-32(30,31)26-15-6-5-14(21)18(19(15)22)20(29)24-13-11-23-16-10-17(25-28(16)12-13)27-7-3-4-8-27/h5-6,10-12,26H,2-4,7-9H2,1H3,(H,24,29).
What are the key properties of 2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide?
2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide has a molecular weight of 464.50 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide is sourced from PubChem (CID 50995160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).